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
-0.4201 1.3255 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0136 3.4149 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8338 0.6233 0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9285 2.7000 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 -1.0877 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2622 -1.0609 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7526 -1.2729 0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2443 -0.1465 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7836 -0.2713 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0068 -0.9211 0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1659 0.0598 -1.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3413 -0.0372 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 -0.3073 0.6105 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4438 -2.0292 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -1.2979 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 -1.8513 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 -1.3944 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 0.9134 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -2.4275 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 -1.1934 -0.6471 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6185 1.0608 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0835 -1.5580 -1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 2.2545 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 2.1807 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5079 -0.5525 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 -0.6834 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5944 0.9527 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 1.5593 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0806 1.0475 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 -0.0676 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 -2.2476 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 0.7994 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 0.1035 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 0.0612 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5065 -0.9021 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 0.8553 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6338 -0.5559 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -1.8052 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -3.0645 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 -2.1561 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3653 -0.4045 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -2.8296 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -1.4011 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 -1.3412 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -2.3844 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 1.0024 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 0.7008 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 -2.3274 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -3.1871 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 -2.8758 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 -2.2745 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 1.3315 1.7164 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2671 1.0012 2.2083 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7144 -2.4657 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 -1.6877 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -1.5134 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 2.5835 -0.6597 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7326 3.0289 -1.5212 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1764 2.0230 0.1775 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1282 2.0161 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -1.0547 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -0.7651 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 -1.2968 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -0.7348 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 0.3676 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5541 3.3422 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6410 1.1841 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7340 1.4692 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7834 0.2125 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4841 1.8906 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9504 1.3170 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 60 1 0 0 0 0
2 24 1 0 0 0 0
2 66 1 0 0 0 0
3 28 1 0 0 0 0
3 29 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 30 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 32 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 33 1 0 0 0 0
11 12 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 17 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
M ISO 5 52 2 53 2 57 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
methyl (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]pentanoate
4.2 InChl
InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18?,19-,20+,21?,22+,24+,25-/m1/s1/i11D2,13D2,17D
4.3 InChlKey
ZHUOOEGSSFNTNP-HDOOTMMTSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)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)OC)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
