3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
6.6596 0.7603 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3272 1.2515 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3832 -0.8101 -0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 0.0285 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0619 -1.0731 0.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2791 -1.0564 -0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9627 0.3302 -0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3731 0.4156 -0.8581 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2516 -0.3103 0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3775 1.3862 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 -0.7815 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0082 1.5072 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -2.3389 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 -2.2076 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 -1.8547 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 -2.1396 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 1.7438 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 -0.0606 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 0.3540 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7314 -0.6328 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 0.3679 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 1.8771 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 0.7025 1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6890 -0.1197 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 1.8781 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0392 0.5537 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5811 0.2288 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 -0.8921 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 -1.2004 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 0.4074 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 -0.0324 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 1.5239 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9577 2.2339 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1721 -0.7985 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 1.5946 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.4519 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 -3.0977 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 -2.7877 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 -3.1685 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 -2.2034 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 -2.2164 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -2.2590 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1935 -2.9429 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 -2.3506 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 2.6124 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 1.8120 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 0.7723 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -0.0266 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -0.9843 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 0.0594 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 -0.7377 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -1.4497 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 1.2583 -2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 0.3341 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -0.5050 -2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 2.8111 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 1.9561 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6465 0.7935 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 -1.2049 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 0.0832 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 2.2297 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 2.2311 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3678 2.4029 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2026 0.0125 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7692 0.1678 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 1.6342 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6786 1.0494 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 64 1 0 0 0 0
2 27 1 0 0 0 0
2 67 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
4.3 InChlKey
SMEROWZSTRWXGI-WFVDQZAMSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[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
