3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
4.8116 0.9473 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 -2.2044 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -0.6363 0.0977 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0465 0.6009 -0.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3723 -0.5841 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 1.8696 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 -1.9376 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 0.4356 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 2.0095 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 0.7991 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 -2.1084 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1785 0.7538 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 -0.8441 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -0.8722 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 -1.6330 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 1.5516 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 -0.9699 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 0.1498 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 1.4108 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 0.0178 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 0.5145 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 0.7296 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -0.6380 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 1.8499 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 2.7810 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -2.8197 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 -1.9429 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 2.8880 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 2.1651 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 -2.4964 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 -2.8677 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -0.1050 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6220 1.6314 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 0.8996 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7024 -1.8096 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 -0.9625 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -0.0733 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 -2.6578 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 -1.4764 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9930 -1.5696 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 2.5553 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 2.3041 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 -1.0305 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.1643 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 -0.0017 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4182 1.5906 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6099 0.3215 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 0.3645 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2821 0.5413 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 1.8145 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,10aR)-8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
4.2 InChl
InChI=1S/C20H28O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16,22H,7,9-11H2,1-5H3/t16-,20+/m0/s1
4.3 InChlKey
WENIWZBFJBCNNG-OXJNMPFZSA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C(C=C1)C3(CCC(=O)C(C3CC2)(C)C)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)C([C@@H]3CC2)(C)C)C)O
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 |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
