3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
1.3471 2.9359 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 0.3327 2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 0.7297 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7645 -0.1387 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 -1.6222 -1.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2959 -0.1044 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 1.1381 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 -1.3737 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 0.0952 0.1904 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3708 2.0237 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4189 -2.5097 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 0.1682 -2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 0.0927 -2.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 0.7167 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 2.0986 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 -0.9242 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -3.0950 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 0.8275 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 -2.3489 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -2.3706 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 1.9017 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 1.4270 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 -2.1548 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 1.9116 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 1.6540 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 -0.4491 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -3.3883 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -2.0773 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 1.1730 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 -0.5342 -3.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 0.0887 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 1.1222 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -0.0634 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 -0.5767 -3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 2.8274 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 2.3181 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 -0.7013 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -0.8885 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1888 -3.2737 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3613 -4.0956 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 0.1063 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -2.3574 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 -2.9308 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 -3.3479 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -2.0663 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -2.4981 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 1.5328 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 2.7855 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2009 2.2598 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 1.8527 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 0.6630 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 2.2326 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,8R)-9,14,14-trimethyl-3-propan-2-yltricyclo[6.5.1.01,10]tetradec-9-ene-11,13-dione
4.2 InChl
InChI=1S/C20H30O2/c1-12(2)14-8-6-7-9-15-13(3)18-16(21)10-17(22)20(18,11-14)19(15,4)5/h12,14-15H,6-11H2,1-5H3/t14-,15-,20-/m1/s1
4.3 InChlKey
OOHNCSHNPCQKRI-STXHMFSFSA-N
4.4 Canonical SMILES
CC1=C2C(=O)CC(=O)[C@]23C[C@@H](CCCC[C@H]1C3(C)C)C(C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
