3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
7.2966 2.2888 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -1.3052 -0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6252 -2.1031 0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9078 -1.4232 -0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0171 -0.0044 0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7093 -2.2850 0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5604 0.0376 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 0.7558 -0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3082 -3.5134 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 0.8158 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -3.6738 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -2.2613 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 -1.0610 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 -0.1746 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 -2.0280 0.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5731 1.9572 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -1.5096 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 1.2813 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 0.4711 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 2.6277 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 1.6175 0.7018 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0731 -3.1263 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 -0.6805 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 0.0841 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 1.4392 0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6316 2.5921 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4642 1.3453 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 2.4566 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1161 2.7574 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 2.6219 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -2.1747 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -1.3376 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1465 -0.1676 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 -2.2667 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 -0.1232 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 0.6758 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 -4.2719 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 -3.6243 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 1.1704 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 1.7122 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 -4.0238 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 -4.4226 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 -3.1357 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -2.6431 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 -0.4288 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 -0.5521 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 -1.9912 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 -2.0504 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 1.6169 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 2.7204 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 -2.1149 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 2.0673 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 1.7218 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 0.4829 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6977 -0.2567 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0318 0.8378 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 3.1397 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 3.4167 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 1.2288 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 -4.1008 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 -3.2203 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1231 -2.9103 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -0.3482 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9562 -0.2718 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0111 1.6342 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 1.6580 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 3.5317 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 1.0673 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 0.5368 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 2.3904 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9439 1.5764 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 3.3340 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 1.9081 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 2.8618 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 3.6586 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 2.9622 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0888 3.4270 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0417 2.4423 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 65 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 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 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23-,24-,25+,26-,27-,28-,29+/m0/s1
4.3 InChlKey
HCXVJBMSMIARIN-JIABODFNSA-N
4.4 Canonical SMILES
CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)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
