3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.8813 1.3469 -2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 3.3996 0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1893 2.3652 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9893 0.3691 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -0.4599 -0.9115 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6809 -1.2517 0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5460 -0.7548 -0.9819 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1936 -0.3756 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7459 -0.6504 0.4023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1319 -0.7761 -0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4149 0.1215 -0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0897 -0.8066 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -1.0136 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -0.0343 -2.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8179 -0.7162 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 -0.7956 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -0.1954 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4251 -0.2085 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 -2.7902 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 -1.5577 0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4896 1.6443 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 -2.1667 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 1.2990 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1556 1.9927 0.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6177 -0.9876 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 -1.5437 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 0.5006 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 1.0326 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4086 3.0132 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 0.6129 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 -1.8269 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 0.7071 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 0.2726 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4580 -0.2199 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 0.2553 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 -1.3549 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 -2.0856 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 -0.5775 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -0.4518 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 0.0790 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -1.6582 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -1.7104 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 0.0534 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 -1.2279 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 0.4444 -2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 -0.6899 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4654 -0.5640 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 -3.1344 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 -3.1628 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 -3.3067 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 -2.6046 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 2.1058 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 2.1246 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5969 -2.6126 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -2.7315 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -2.3425 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 1.5322 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 1.6934 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2132 1.7071 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 -1.5533 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 -1.1603 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 1.4312 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -2.2992 2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 -0.5593 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -1.8088 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 3.6633 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 0.6708 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 1.1027 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2553 2.5625 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3370 4.0657 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5503 2.9532 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 0 0 0 0
2 24 1 0 0 0 0
2 66 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
4.3 InChlKey
GRQROVWZGGDYSW-IFJDUOSNSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)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
