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
-6.5861 1.2948 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3901 -0.0259 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 2.4169 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5349 1.0179 -1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6179 -1.5292 0.0491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6933 -1.0759 -1.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7766 -0.7513 -0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9227 0.0916 0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0221 -1.2531 -0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3487 -0.7169 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 0.4380 0.8461 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4077 0.1484 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -0.5859 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 0.0813 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 -2.0292 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -3.0332 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -0.6547 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1974 -1.2387 0.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8384 1.7109 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 -1.7630 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 0.7387 2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -0.3557 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 2.0863 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2515 0.9135 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6409 -2.6642 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3516 -0.4601 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 0.6408 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5623 0.7476 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9907 1.3483 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9067 1.2358 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3859 3.2264 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 -1.8567 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 -0.1568 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 1.0536 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 -2.0036 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 0.2968 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -1.1729 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 1.0997 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3257 0.1187 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -1.5638 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 0.0183 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 0.1603 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 0.9373 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -2.7843 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -2.4813 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 -3.6453 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 -3.3440 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -3.3127 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 -0.7530 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 1.5629 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 2.5673 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7787 -2.4959 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9144 1.5117 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -0.1589 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 1.1054 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -1.1852 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1213 -0.2496 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 2.4764 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 2.9192 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 0.7203 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 -3.3461 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6905 -2.6838 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 -3.0709 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 -0.8418 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 1.0366 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0852 0.9318 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9568 2.3232 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6822 0.7937 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 4.0430 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3053 2.6354 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1457 3.6524 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 28 1 0 0 0 0
2 28 2 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
4 29 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 16 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 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 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 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 2 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E,4S)-4-[(3S,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
4.2 InChl
InChI=1S/C27H40O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h6-7,11,17,20-24H,8-10,12-16H2,1-5H3/b11-6+/t17-,20-,21+,22-,23+,24-,26-,27+/m0/s1
4.3 InChlKey
VFXHAOMUEJFFNI-FGHSIIPISA-N
4.4 Canonical SMILES
C[C@@H](/C=C/C(=O)OC)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
4.5 lsomeric SMILES
-
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
