3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
4.0715 2.9993 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2165 -1.5120 -1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4960 -1.0024 0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4974 1.0246 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -0.0709 0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1651 0.9075 -0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1700 0.9865 0.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8172 -0.4361 0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3718 0.1419 -0.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2086 -0.4269 0.9963 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5464 -1.4744 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 -1.5157 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 2.1814 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4007 1.6731 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 0.6084 0.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1036 2.0137 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 0.2824 1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 -0.4153 -0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9136 -1.8138 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 1.9675 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 -0.0530 2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 0.1939 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 -2.2695 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 -0.0829 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1811 -1.2178 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 -1.9226 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1793 -0.6681 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7198 -0.0988 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 0.5412 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 1.3179 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -0.7021 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -0.3157 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -1.7956 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -2.2346 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -1.4186 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -2.5134 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 2.8001 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 2.7945 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 2.1740 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 1.9114 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 0.7350 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 3.0236 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 1.8469 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 -0.4695 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 0.3389 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 1.2471 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 0.0562 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 -2.5831 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8259 -1.7599 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 -0.7855 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 -0.0262 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6021 0.9319 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 0.8721 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8577 0.2499 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 -2.4581 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8898 -3.2009 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 1.0033 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 -0.4681 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -2.4362 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 -2.1307 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 -2.4067 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8946 -0.3931 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 -1.7596 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8467 -0.6412 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 25 2 0 0 0 0
3 28 1 0 0 0 0
3 64 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 33 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 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
16 20 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
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,23-,24-/m1/s1
4.3 InChlKey
AWINBLVINXVKTE-FSILYXOFSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)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
