3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
7.8501 1.2090 -0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4784 -1.1529 0.3499 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0661 0.2586 0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5779 0.2854 0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3171 -0.2951 -0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9841 -0.8160 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1840 -1.6395 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 -0.3252 -0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8652 0.7849 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -1.6461 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 0.1802 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 1.7175 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 -1.9933 0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2296 -2.1763 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 0.9887 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 -0.5144 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 1.8856 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2966 -1.4844 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 1.2591 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0795 -0.2932 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 -1.5762 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4341 1.0770 -0.9365 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9316 -2.6989 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 -0.5309 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4370 -0.1110 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 0.9549 -0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4625 1.3080 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2176 2.1757 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 3.1688 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 0.8895 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 -0.3191 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 0.4142 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -0.2506 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 -0.9969 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -2.6545 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 1.8790 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 0.4539 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 -1.9078 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -2.4544 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6328 -0.3048 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 0.9743 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7487 2.0079 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 2.4258 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 -2.7275 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 -3.1839 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 -2.2464 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 -1.9321 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 0.1865 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -1.5209 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 2.8089 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1125 -2.4613 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 -1.4515 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3637 -1.4613 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 2.2730 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 0.5933 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 -1.0823 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4710 -0.3797 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0273 -2.4740 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 -1.2204 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0581 1.8672 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 -1.9938 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 -3.3595 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -3.3423 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0783 -0.9391 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 0.3508 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2015 1.0944 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0850 -0.9964 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3982 0.2712 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1081 0.5433 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4633 1.7298 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1034 0.4199 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9181 2.0483 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 4.0490 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 66 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 30 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 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 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 21 1 0 0 0 0
13 23 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
14 47 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 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 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 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 29 3 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,6R)-6-methyloct-7-yn-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H44O/c1-6-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h1,10,19-20,22-26,29H,7-9,11-18H2,2-5H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
4.3 InChlKey
HOUZLWCQDNDNNE-ZRUUVFCLSA-N
4.4 Canonical SMILES
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#C
4.5 lsomeric SMILES
C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)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
