3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-0.2409 -0.5369 1.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 -3.0629 0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6831 -2.5723 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2240 -0.4794 -0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8912 0.9608 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1697 0.0984 -0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2835 0.5300 -1.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0697 0.4200 0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5883 0.8054 0.0307 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2971 0.3084 0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1472 0.8071 1.4957 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3456 1.1754 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 -0.0634 -1.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1357 0.0979 -2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 -0.3114 -2.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 0.1196 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 0.0225 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.5820 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 2.4677 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 1.0574 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4111 -1.5387 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 2.3075 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -0.8817 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 -1.6851 0.6009 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8208 0.6382 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 0.8379 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -0.8596 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4378 -1.2449 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -0.9447 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 1.5684 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -0.6402 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -0.7043 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 1.4538 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 2.2564 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 0.9385 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 0.3304 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0056 -0.7872 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 0.9805 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -0.1394 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 -1.3789 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 0.9431 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 -0.8113 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -0.6505 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 1.0319 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 1.1429 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 0.9953 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 3.0505 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 2.6583 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 2.9018 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3685 2.1342 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -2.0547 -0.5932 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9370 -2.0790 -1.4955 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1692 2.6029 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 2.5498 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 2.9500 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5938 -1.3149 2.0079 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1846 -0.9620 2.6273 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2315 -1.3519 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 -0.5807 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 1.1954 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9533 0.9442 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 1.4478 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 1.1453 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 -0.2090 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -3.5442 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 -1.4746 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1176 -1.1302 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5536 -2.8290 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 59 1 0 0 0 0
2 24 1 0 0 0 0
2 65 1 0 0 0 0
3 28 1 0 0 0 0
3 68 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 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 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 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 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 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 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
M ISO 4 51 2 52 2 56 2 57 2
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i10D2,12D2
4.3 InChlKey
KXGVEGMKQFWNSR-FCSCGBJGSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
[2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
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
