3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
2.4445 3.1539 -0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 2.9578 0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 2.0028 1.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2836 -0.4630 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -0.2054 -0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4026 0.8090 -1.2241 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6001 0.4273 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9850 -0.2631 0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2840 1.0447 0.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8297 -0.4382 -0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5672 1.7364 -0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7551 -0.4049 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 0.7367 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 1.6364 1.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5052 0.2929 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -1.1551 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 1.2040 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 -0.9885 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 0.7071 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 -1.6072 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 2.1204 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 -1.5955 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 1.4114 0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8606 -0.5783 1.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2846 0.7449 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -2.5248 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1897 -0.3963 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 -0.1071 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 2.0542 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4028 -0.4994 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 -1.9855 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8722 -2.9172 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -2.5177 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -4.3926 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 1.4132 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 0.0498 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 0.5909 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.9317 -2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0690 0.5599 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 1.2331 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -0.1936 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 1.6929 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 0.3148 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -0.7321 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 -1.2069 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8215 -2.1912 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 2.0329 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 0.6337 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 1.7399 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 0.4491 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 -1.6115 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3722 -2.0217 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 -2.3530 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 2.8956 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 1.9275 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 2.5799 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -2.4406 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -1.8712 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 -1.5432 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 -1.3527 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 1.0522 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 1.5364 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4271 -2.8639 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 -3.0406 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 -2.8696 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 -0.7891 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8007 -0.6412 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2500 0.6952 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 3.4681 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 3.2741 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 -0.6448 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2980 -0.4959 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 3.1136 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 1.5602 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8712 2.0618 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 1.8350 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5670 -0.2566 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 -0.0112 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1894 -0.1687 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 -2.3264 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7093 -3.1329 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 -1.4789 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3274 -2.6837 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6846 -4.6278 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 -4.9410 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9735 -4.7555 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 69 1 0 0 0 0
2 14 1 0 0 0 0
2 70 1 0 0 0 0
3 23 1 0 0 0 0
3 76 1 0 0 0 0
4 24 1 0 0 0 0
4 77 1 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 20 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 25 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 60 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 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 32 2 0 0 0 0
31 80 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,8R,9R,10R,12S,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
4.2 InChl
InChI=1S/C30H52O4/c1-19(2)10-9-13-29(8,33)30(34)17-16-28(7)24(30)20(31)18-22-26(5)14-12-23(32)25(3,4)21(26)11-15-27(22,28)6/h10,20-24,31-34H,9,11-18H2,1-8H3/t20-,21-,22+,23+,24-,26-,27+,28+,29-,30+/m0/s1
4.3 InChlKey
WXLOZJGXIWMQEC-OJWZKGMZSA-N
4.4 Canonical SMILES
CC(=CCC[C@@](C)([C@]1(CC[C@@]2([C@@H]1[C@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)O)C
4.5 lsomeric SMILES
-
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
