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
7.7737 -0.5148 -1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 -0.0532 0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0442 1.0717 0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5525 1.0179 0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1118 -0.3594 -0.1078 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1746 0.3402 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2428 -1.3889 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6623 -0.4796 0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7224 2.3365 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 -1.5562 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 1.8797 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 2.1556 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 -0.3402 1.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5897 -0.0518 2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 0.8087 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -1.6675 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7528 1.9621 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 -0.7361 1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 0.7416 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7481 -1.7441 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7063 0.1122 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3532 -0.4334 -1.1959 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1926 -1.8626 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 -0.1237 -0.8682 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.2844 0.3834 -1.3738 C 1 0 0 0 0 0 0 0 0 0 0 0
-7.5286 -0.1936 -0.6721 C 1 0 0 0 0 0 0 0 0 0 0 0
-8.8302 0.4107 -1.1994 C 1 0 0 0 0 0 0 0 0 0 0 0
-7.5578 -1.7153 -0.8436 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0869 0.9491 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 1.1485 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 -0.3804 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 0.1138 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4688 -1.4526 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 -2.2545 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 3.1334 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 2.7261 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 -1.7197 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 -2.4754 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7748 2.3389 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6360 2.1993 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 3.1007 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 2.2671 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 -0.0952 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 -0.9102 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 -0.1049 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 0.8489 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -1.5893 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -2.6205 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 2.8366 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -1.7177 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 0.0204 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 -0.7224 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3156 1.6669 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3390 0.6642 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1515 -1.9998 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0580 -2.5633 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -0.4212 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8457 1.1772 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0705 -0.2585 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 -2.1742 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -2.2775 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1464 -2.3468 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 -1.1852 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 0.4065 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0469 -1.2647 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3485 0.1827 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3029 1.4761 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4829 0.0351 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8338 1.4972 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6956 0.0029 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9594 0.2035 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7149 -2.1947 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4715 -2.1348 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5303 -1.9988 -1.9013 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 5 24 13 25 13 26 13 27 13 28 13
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-(113C)methyl(4,5,6,7-13C4)heptan-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/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/i1+1,2+1,6+1,7+1,18+1
4.3 InChlKey
HVYWMOMLDIMFJA-QVICAUPWSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](C[13CH2][13CH2][13CH]([13CH3])[13CH3])[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
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
