3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
4.0487 -1.8184 2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 2.7745 1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4208 2.3007 1.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2530 0.2965 1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1126 -0.6174 -0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3081 -0.8386 0.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1721 -1.1398 0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8001 0.0719 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3384 -0.1301 -0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5177 -0.4029 -0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5266 0.6095 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 0.4443 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -0.4176 0.4893 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1478 -1.8497 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -1.4307 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 -1.4785 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 -1.6126 1.2300 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0058 1.1140 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -1.8303 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6968 -0.4515 -1.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5879 -1.3080 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1406 0.8248 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 2.3547 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 2.0331 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0195 -0.2649 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5206 0.5997 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 1.0321 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3635 1.1354 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 0.0929 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -2.0406 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 0.9365 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 0.5788 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 1.5097 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 0.8046 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -0.3085 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3435 1.3913 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 -0.6900 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 -1.7869 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9291 -2.8770 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -0.6349 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -2.3406 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 -2.3769 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -1.0898 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5928 -2.5275 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 1.3521 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 0.8658 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 -1.6085 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 -2.1289 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -2.7147 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 -1.4344 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 -1.0802 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6611 -1.5112 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -2.2398 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 0.6256 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 1.0972 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 2.7341 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5839 3.1496 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8552 -0.2856 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 -1.1215 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 1.5573 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 0.2458 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 0.7965 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.5991 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 1.0894 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 1.8986 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2505 2.3763 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 63 1 0 0 0 0
2 24 2 0 0 0 0
3 28 1 0 0 0 0
3 66 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 21 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
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 22 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
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 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 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
25 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O4/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/h14,16-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
4.3 InChlKey
IJKCGHHONSZERK-MOSSOHAFSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(=O)C4)C)O)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]2C[C@@H]([C@H]4[C@@]3(CCC(=O)C4)C)O)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
