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
-1.0584 -2.2495 -1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1094 1.4509 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4157 0.1984 0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4075 0.6285 -1.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -0.1868 0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0128 0.8177 -0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4978 0.7794 -0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9535 -0.6028 0.3225 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5162 -0.7672 0.3054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2788 0.1878 -0.3597 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3803 -1.6318 -0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1320 -1.7078 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 0.4428 1.0697 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7699 2.1403 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 1.8797 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 1.7315 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 1.8188 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 -0.8551 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 0.0744 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 -0.3292 0.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7044 0.4481 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 -2.0778 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -0.9140 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 0.2501 -0.4278 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8268 0.0826 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 -1.8560 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 -0.0484 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3323 0.2956 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 0.5202 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 0.9338 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 -0.6550 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3176 -0.1804 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 -2.2631 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 -2.7048 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 -1.6537 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 0.3292 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 2.8037 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 2.6797 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 1.7810 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 2.8677 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 2.2095 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 2.0705 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 2.0908 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9802 2.5908 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.0041 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 -1.7434 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -0.6846 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 1.0449 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 0.0697 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 0.0882 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0857 1.3878 1.4006 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0941 -0.3502 1.6241 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3804 -2.1075 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -2.1898 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 -2.9653 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9364 -0.9094 -2.2208 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9651 -1.8618 -0.7439 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3490 0.0735 -0.3524 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7283 -3.1612 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7747 1.1271 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 -0.5108 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -2.2073 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 -2.2428 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -2.3370 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5102 1.3086 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1643 -1.0726 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9610 0.6296 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2470 0.4235 0.1843 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 5 51 2 52 2 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5R,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,12-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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/i10D2,12D2,16D
4.3 InChlKey
KXGVEGMKQFWNSR-JTHHUVBGSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
[2H][C@]1(C(C[C@]2([C@@H](C1([2H])[2H])CCC3C2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C)([2H])[2H])O
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
