3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
7.4996 1.5828 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -1.1082 -0.2032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1192 -0.4371 0.9962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4069 -0.5652 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9478 0.0602 -0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2919 -0.8444 0.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3507 -0.3834 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -0.0819 -0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8724 -0.9821 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 -0.4327 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 -1.1293 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 0.1295 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 -1.6208 -0.5805 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5360 -2.6262 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 0.2693 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 0.9005 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 0.3708 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -1.5260 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6817 0.5131 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5422 1.0788 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 -1.2758 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0799 1.5067 -0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2110 -1.3511 -2.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1858 0.2026 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 0.4924 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 1.9641 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9609 2.4323 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1320 2.8612 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 0.6430 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 -1.6247 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 1.1384 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 0.2316 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6679 0.6671 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 -0.8152 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 -1.9538 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 -0.3057 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 0.1809 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -1.4584 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 -0.4197 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 -2.1380 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 -0.4862 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.0968 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 -2.6990 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -3.0472 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 -2.8513 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 -3.1942 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 0.5662 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 1.8900 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0375 0.6438 2.9344 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6098 -1.7868 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 -1.6694 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -2.2625 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2092 -0.4372 0.6979 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0428 0.8850 1.8160 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8096 1.8311 -2.3531 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0327 0.1540 -1.9285 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9224 -1.6028 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4969 -1.8725 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 2.5078 0.0056 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -1.9623 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -1.6409 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 -0.2938 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1075 0.5076 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 0.8060 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8277 1.8603 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6571 0.2080 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3120 -0.1425 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0556 2.0552 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5097 1.7461 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4215 3.4219 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 2.5173 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1069 2.5090 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5260 3.8837 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 2.9156 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 65 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
M ISO 6 49 2 53 2 54 2 55 2 56 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i9D,13D2,17D2,21D
4.3 InChlKey
HVYWMOMLDIMFJA-HHPLMCQASA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)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
