3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
3.2477 -2.4635 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 -1.1542 2.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 0.7764 2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 -2.7210 -1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6555 1.4587 -0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 -1.1689 -2.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -0.9060 -0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8606 -0.7713 0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2570 0.5341 -0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7291 0.2485 -0.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8172 0.6442 -0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1504 0.3498 0.1951 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5891 -0.3527 0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8522 -1.0198 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5199 -1.8066 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 1.4747 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0373 1.6053 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -2.1392 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 -1.7906 0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0742 -2.0215 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 1.2912 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5119 -1.5737 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2573 2.1119 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 -0.2709 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 -0.6549 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 0.7032 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -0.2719 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 0.4608 -2.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 2.2578 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5787 1.1739 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -1.6166 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 2.7246 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 -1.2059 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -0.6157 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 3.0078 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 3.7018 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 0.9466 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 -0.1385 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 0.6344 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 0.0118 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 -2.8423 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -1.4981 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3421 1.1214 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 2.4794 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 2.1759 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5967 2.2044 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 -2.8588 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 -2.6109 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 -2.3766 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 -3.0219 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.7766 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 1.2115 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2120 -1.0890 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 -1.5744 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2192 -2.6258 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 2.5685 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 2.7482 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2251 -0.5198 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 -1.3833 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 0.5371 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1447 1.3344 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 1.0255 -2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 0.8337 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 -0.5757 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 2.2118 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0631 3.2369 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4077 -1.0510 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8889 -1.0399 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6787 -2.2598 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8769 -0.4905 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4088 0.0397 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 -1.6502 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -3.3669 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -0.8508 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 2.5493 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 2.6691 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 4.0852 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9439 -3.1214 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 4.7391 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 3.4894 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 73 1 0 0 0 0
2 27 1 0 0 0 0
2 74 1 0 0 0 0
3 27 2 0 0 0 0
4 31 1 0 0 0 0
4 78 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 32 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 29 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 30 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aS,5bR,7R,7aR,11aR,11bR,13aR,13bR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-20,22-23,31H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19+,20+,22+,23-,27+,28+,29-,30+/m0/s1
4.3 InChlKey
BLMDUACVPBWIGN-WHXPFMOASA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C(=O)O)C)O)(C)C)C)C(=O)O
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
