3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-0.5040 1.0695 -0.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1727 0.0257 -1.0566 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7022 0.1102 -1.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9858 0.7413 -0.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2147 -0.0856 0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0651 0.7785 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 0.1793 -2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 0.8159 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 0.5226 -1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 0.0290 0.4900 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3226 -0.9349 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 1.7573 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1706 2.5380 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 -0.8502 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 -0.4623 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7572 -1.2512 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 1.4892 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4653 1.3328 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 1.9813 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 -0.5519 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7989 -1.2846 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 -0.0214 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 -1.1379 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3318 -0.4203 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8084 -1.7461 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 -1.7229 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9488 -2.9016 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -0.9788 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 1.0962 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 -0.2276 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 -1.1199 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 -0.2103 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 1.4972 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -0.7372 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1276 0.9866 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 1.8540 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 0.5023 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3334 1.4153 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 -0.2933 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 -0.5810 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 -1.8766 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 2.7215 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 3.2415 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 2.7365 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 2.8143 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -1.4578 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 0.1934 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 -1.8886 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 2.1384 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3496 1.5654 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 1.9178 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 2.1092 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 1.3123 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 1.0469 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 2.4538 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0878 2.6798 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 -1.1675 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 0.4416 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 -1.7578 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -0.7984 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 0.0245 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4744 -1.4688 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3820 -0.4896 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0277 0.3756 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8447 -1.9131 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 -1.7168 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2616 -2.6137 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2936 -0.8460 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9240 -2.8662 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3775 -3.8597 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 -2.9025 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 2 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 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 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
4.2 InChl
InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
RLHIRZFWJBOHHD-HKQCOZBKSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC=C4)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 西非羊角拗 |
Senegalese Strophanthus |
Strophanthus sarmentosus var. senegambiae |
7. 相关靶点
8. 相关疾病
