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
6.8672 1.7068 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -1.0691 -0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1930 -1.7275 0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9676 -0.7163 1.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4609 0.5403 0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9078 0.4449 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2575 -1.6900 -0.0139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9856 0.4675 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 1.0967 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 -2.8338 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 -0.0971 0.7965 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0645 -1.3544 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 -3.0913 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 -1.4641 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 1.8741 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 -1.4402 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 -1.7003 -0.9196 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9428 -0.4379 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3422 -0.1284 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 1.9275 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 -0.2824 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7698 1.2332 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -2.4226 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3820 0.6370 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 2.0029 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 2.9509 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 3.1931 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4716 2.3804 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -2.2329 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -0.3428 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 1.3067 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 -1.1579 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 0.7516 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 0.9558 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6879 0.9868 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 2.1801 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 -2.5007 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 -3.7435 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 0.6027 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 -2.3405 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -0.7322 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 -3.7580 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -3.5617 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -1.8316 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 -2.2112 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 2.5351 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 2.2999 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 -1.1411 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 -2.5210 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -0.9532 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 -2.2604 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 -0.5796 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 -1.4366 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 0.0094 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5247 -0.8664 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9805 -0.3935 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1664 2.9741 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 1.4602 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 0.2081 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 -0.4085 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -2.0614 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 -3.5007 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 -2.2955 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 0.1414 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 0.7724 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 1.8650 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 2.4813 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5636 3.9120 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 2.3081 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 3.9951 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 3.5005 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2185 1.4783 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8463 3.1178 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2929 2.1406 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 10 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 6 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 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
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 24 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 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
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
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/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23+,24+,25-,26-,27+/m0/s1
4.3 InChlKey
PESKGJQREUXSRR-QZNFFTKVSA-N
4.4 Canonical SMILES
C[C@@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)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
