3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-8.5697 -1.5654 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6295 -0.4524 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8298 -2.4501 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 1.4168 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8404 1.0276 0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4424 1.0133 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5788 -0.3185 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 -0.3836 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 2.9269 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 0.9599 -0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8916 1.2978 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 0.6274 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 3.2914 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 2.7539 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 2.3145 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 0.5258 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 0.3899 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9442 -0.5869 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2553 0.7092 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2091 -1.0215 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2414 -0.1988 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4457 -1.1061 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6734 0.1582 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 -1.6556 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9356 -2.3349 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2398 -0.7324 -0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5890 -2.5639 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0490 -2.2194 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2764 -2.0963 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8228 0.2731 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 1.7571 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 1.6528 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 -1.1800 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 -0.3705 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -0.6343 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3853 -1.1635 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 3.5008 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 3.2773 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 0.2280 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 0.6934 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3800 -0.4383 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 1.0103 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 4.3829 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 2.9106 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9831 3.3335 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 3.0026 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1345 3.1507 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 2.4618 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 2.3667 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6311 1.1694 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5950 -0.6180 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -1.2321 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5507 1.7232 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4530 -0.2881 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 1.2112 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 0.0424 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4777 -1.8812 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -1.9399 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7573 -0.4997 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 -3.6097 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 -3.1422 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -2.2067 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8134 -2.6631 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4130 -2.8121 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6795 -2.4901 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2007 -2.1619 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4687 -1.8085 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0844 -3.1104 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9842 0.9927 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0520 0.6704 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7659 0.2218 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7125 -0.9368 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7186 0.4901 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -2.6875 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 72 1 0 0 0 0
2 26 1 0 0 0 0
2 73 1 0 0 0 0
3 27 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
4.3 InChlKey
BPKAHTKRCLCHEA-UBFJEZKGSA-N
4.4 Canonical SMILES
CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
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
