3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
7.4760 -0.2219 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7754 -2.0686 -1.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 1.0201 -0.3992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0673 1.2632 -0.0738 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7435 -0.0878 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1867 0.3890 0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2648 0.1121 0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9283 -0.8982 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 -0.9975 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 2.2069 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 0.4554 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 1.9029 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 1.0534 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 1.6331 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 -1.2791 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 1.2205 2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2813 1.8281 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 0.7198 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 1.0819 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 -1.2196 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 -0.3205 -0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5823 -0.4165 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9018 -0.3152 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -1.5698 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1451 -0.1985 0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4909 -0.1252 -0.2158 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0065 0.9855 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2150 -1.1655 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7225 -1.3385 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6386 1.2059 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6737 -0.9386 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0592 -1.2295 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6897 -2.6871 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 0.3159 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1421 1.9574 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -0.6969 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -1.9164 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 -0.4588 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 -1.6479 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -1.5013 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 2.5661 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 3.0513 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 2.9568 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 1.4227 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 1.3018 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 2.3913 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -1.7981 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 -1.9116 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 1.4039 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 0.7029 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.2006 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 2.4595 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 0.9605 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 1.6479 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 0.0258 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 1.6781 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 1.5915 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8127 -0.8693 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9007 -2.2321 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -0.7364 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 0.5168 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -1.2220 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 -1.2522 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 -2.3700 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 -2.0348 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2166 -1.0920 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2981 -0.1463 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 1.9090 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 0.7834 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9430 1.1610 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9367 -1.3496 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9591 1.2578 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6594 1.3388 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4470 2.0705 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9664 0.0474 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8778 -1.0255 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2582 -1.6967 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2558 -2.1367 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0557 -0.3989 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8935 -1.0893 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4209 -2.7123 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7008 -2.8922 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9194 -3.5099 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 28 1 0 0 0 0
2 28 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
11 22 2 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 17 2 0 0 0 0
13 19 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 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 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 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 27 1 0 0 0 0
25 66 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 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
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(4R,5S)-4,5,6-trimethylheptan-2-ylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C31H50O2/c1-19(2)22(5)20(3)17-21(4)27-11-12-28-26-10-9-24-18-25(33-23(6)32)13-15-30(24,7)29(26)14-16-31(27,28)8/h9,19-20,22,25-26,28-29H,10-18H2,1-8H3/b27-21+/t20-,22+,25+,26+,28+,29+,30+,31-/m1/s1
4.3 InChlKey
LNKVSJMENCHWSE-YPOPAHTISA-N
4.4 Canonical SMILES
C[C@H](C/C(=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)/C)[C@@H](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
