3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
5.0152 0.8511 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7804 -0.5294 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8823 -0.0435 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7075 1.1106 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 0.2756 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9601 -1.1075 -0.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4511 -1.0479 0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1848 -0.1131 -0.9694 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0955 -0.1324 -0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0438 1.1989 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 -2.0086 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5071 1.2766 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 -1.4434 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 -2.4241 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 0.9397 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -0.0775 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 -2.3139 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 -1.1442 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 0.9670 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 -1.1133 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 0.5266 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 0.9805 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5246 -0.0569 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1885 1.6756 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 1.3713 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3873 0.5955 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8983 0.5468 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 1.2403 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -1.4641 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 -0.6469 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -0.5629 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2669 -0.3291 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 0.8299 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 2.2065 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 -3.0568 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 -1.9594 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 1.8494 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 1.8579 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7093 -1.2919 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8638 -2.1604 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 -3.1414 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 -2.8247 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 1.9138 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 1.1188 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 0.3370 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 -2.2057 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 -3.2488 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 1.7897 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 -1.9258 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 1.8053 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9650 2.5590 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 1.8769 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9798 1.1703 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2576 2.2197 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9281 0.4919 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2093 -0.5029 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2464 1.0364 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2146 2.2945 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6006 1.1904 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1807 0.7684 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChl
InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1
4.3 InChlKey
JQIYNMYZKRGDFK-RUFWAXPRSA-N
4.4 Canonical SMILES
CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C
4.5 lsomeric SMILES
CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)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
