3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-1.4560 -3.0536 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 2.4881 -2.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6461 0.8805 -2.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4315 -0.5544 -1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -0.8235 0.5228 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5340 0.6523 0.5746 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4773 -0.7905 0.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3499 0.0124 1.1187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0666 0.7369 0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8751 -0.1309 -0.1079 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7364 -0.1850 0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8594 -1.6907 -0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6395 1.5517 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 1.4634 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -1.5963 -0.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2575 -2.0930 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -1.6723 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 2.1955 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9052 0.5085 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -0.5467 2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3410 0.2371 2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 0.1961 1.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5961 2.8084 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 1.9535 -1.5010 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1897 -2.4706 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 -0.0998 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 1.6661 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6524 -2.4804 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3251 0.6080 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5747 0.2291 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0851 -1.2796 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 1.0499 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 -0.2881 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 -0.1374 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 0.4155 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -1.3968 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 1.3003 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9342 2.6007 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 1.9234 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 2.0892 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 -2.0344 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 -2.5728 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 -2.8112 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 -2.3087 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -1.8082 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 2.8474 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 2.2028 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 0.4640 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -0.0506 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 -1.5560 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 0.0839 3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 -0.6014 2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4187 0.1817 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -0.7547 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 0.9185 3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.4114 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 3.8175 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 2.9440 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 1.9725 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 -3.5072 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -2.1662 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -3.5225 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1096 0.1978 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 -1.1819 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 2.3165 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 1.7959 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 2.0319 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7888 -2.7110 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1460 -1.5293 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 -3.2486 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 3.4044 -2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 0.3298 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 1.6940 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 0.6420 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 62 1 0 0 0 0
2 24 1 0 0 0 0
2 71 1 0 0 0 0
3 30 1 0 0 0 0
3 74 1 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
12 15 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 25 1 0 0 0 0
15 41 1 0 0 0 0
16 17 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 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 27 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 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24+,25-,26-/m1/s1
4.3 InChlKey
ZXERDUOLZKYMJM-BQSOCLIVSA-N
4.4 Canonical SMILES
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)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
