-ISIS- 05031710462D
53 56 0 0 0 0 0 0 0 0999 V2000
4.3333 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 -7.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3417 -6.7458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.3417 -5.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
8.0917 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0917 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8458 -8.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5958 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5958 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8458 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3500 -8.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -8.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3500 -6.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9542 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7917 -5.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7292 -4.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -2.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 -2.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -3.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0792 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 -4.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 -5.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4042 -4.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
10.2417 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8583 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6958 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3083 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0833 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2458 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6333 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6958 -2.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0208 -2.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1792 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7917 -3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 -4.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 -4.5792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.3417 -3.8125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.3875 -3.7083 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
7 4 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
5 9 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 10 1 0 0 0 0
13 16 1 0 0 0 0
8 10 1 0 0 0 0
3 17 1 0 0 0 0
14 18 1 0 0 0 0
9 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
6 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 29 1 0 0 0 0
27 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
20 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 40 1 0 0 0 0
43 46 1 0 0 0 0
44 47 1 0 0 0 0
38 48 1 0 0 0 0
48 49 2 0 0 0 0
48 52 1 0 0 0 0
35 50 2 0 0 0 0
35 51 1 0 0 0 0
1 2 2 0 0 0 0
G 52 48
O-Mg2+
M CHG 3 51 -1 52 -1 53 2
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 1 52
M SBL 1 1 53
M SMT 1 O-Mg2+
M SBV 1 53 0.8300 -0.2200
M END
> <Catalog No.>
CFN90390
> <Name>
Monomethyl lithospermate B
> <CAS Number>
122021-74-3
> <Purity>
98%
> <Formula>
C36H28MgO16
> <Mol Weight>
740.90
> <Physical Description>
Powder
> <Type of Compound>
Phenylpropanoids
> <Solvent>
Pyridine, Methanol, Ethanol, etc.
> <WebLink>
http://www.chemfaces.com/natural/Monomethyl-lithospermate-B-CFN90390.html
$$$$