3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-8.2965 -0.4878 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -0.4463 -0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5676 -0.4519 0.7051 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9758 -0.4945 -0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6859 0.0649 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5207 0.8191 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 0.8286 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7582 0.8210 0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2484 -1.5447 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 -1.7540 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 1.4669 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 2.0300 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5769 2.0998 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7878 -1.7145 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 2.0790 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8781 -0.8115 -0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3051 -0.9166 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 -0.6261 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 0.7694 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2476 -1.7258 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9697 -0.4204 0.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2050 -0.0236 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -2.0232 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7461 1.6694 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 -0.8437 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 0.0005 -0.5999 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8873 -0.9064 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0573 0.7257 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1907 -0.1568 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3228 -0.0942 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1066 2.0675 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -0.3841 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 0.2019 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 0.8563 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0772 -1.2954 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2268 -2.5082 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 -2.1887 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 -2.5082 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 1.4367 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 2.1128 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 2.5883 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 2.6953 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 2.2227 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0415 2.9859 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 -1.7137 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -2.6550 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4970 2.9799 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 2.1475 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 -1.2058 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -1.9015 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 -1.0050 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 -0.2229 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1123 0.1094 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7612 -0.4882 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 -1.6169 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 -1.9252 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7709 -2.5647 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0522 -0.3085 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 0.4231 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 0.8010 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -1.7194 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 -2.7272 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8622 -2.6153 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7758 1.5937 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 2.5126 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 -1.3020 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6062 -1.6650 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7328 -1.2535 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5688 0.7502 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5911 -1.3855 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0684 -1.7189 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0424 0.6662 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6024 0.2517 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9385 -0.8350 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4543 -0.7096 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1858 -0.7501 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5386 0.5346 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 2.6728 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3367 2.5927 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 68 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H48O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h20,22,24-25,27-28,31H,2,5,8-18H2,1,3-4,6-7H3/t20-,22+,24-,25+,27+,28+,29-,30+/m1/s1
4.3 InChlKey
OTYCHMHECAQJQN-HFLKTIQXSA-N
4.4 Canonical SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)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
