-ISIS- 05031710462D
35 38 0 0 0 0 0 0 0 0999 V2000
2.1458 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 -7.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 -7.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7167 -7.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7167 -6.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9333 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -7.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2958 -7.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -6.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5042 -5.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5042 -4.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -5.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8667 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 -8.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -8.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -8.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 -9.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 -10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7833 -10.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 -10.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 -11.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1417 -10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 -10.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -8.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0792 -8.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 -8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 -9.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
5 13 1 1 0 0 0
10 14 1 6 0 0 0
9 15 1 6 0 0 0
12 16 1 0 0 0 0
18 19 1 0 0 0 0
19 16 1 0 0 0 0
17 20 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
16 17 2 0 0 0 0
7 32 1 6 0 0 0
3 22 1 6 0 0 0
22 23 1 0 0 0 0
3 23 1 1 0 0 0
24 25 1 0 0 0 0
4 24 1 6 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
G 32 7
OAc
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 4 32 33 34 35
M SBL 1 1 21
M SMT 1 OAc
M SBV 1 21 0.0000 0.9100
M END
> <Catalog No.>
CFN92752
> <Name>
Ajugacumbin A
> <CAS Number>
124961-66-6
> <Purity>
98%
> <Formula>
C27H38O7
> <Mol Weight>
474.6
> <Physical Description>
Powder
> <Type of Compound>
Diterpenoids
> <Solvent>
Chloroform, Dichloromethane, Ethyl Acetate, DMSO, Acetone, etc.
> <WebLink>
http://www.chemfaces.com/natural/Ajugacumbin-A-CFN92752.html
$$$$