3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-3.3288 -2.3738 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 0.6378 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2809 -0.6215 0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6142 0.5293 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 -1.8680 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -0.7961 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 1.9081 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 -2.0208 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 -0.3949 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 2.1499 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4498 -0.8778 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 0.9098 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.6474 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 1.6759 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -1.4829 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.0897 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 -0.0017 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 -1.2884 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4942 0.2297 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 0.9801 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0918 0.9682 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 0.7350 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 -1.8148 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3616 -2.7903 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0807 -0.9469 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 -0.7324 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 2.7963 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 1.8343 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -2.2221 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -2.8987 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 2.6355 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 2.8521 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0986 -0.0393 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 -1.7501 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -1.0933 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 0.7327 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 -0.2212 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 1.5373 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 1.5311 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 2.6541 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6324 1.7188 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -2.5049 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 2.1031 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 -0.7163 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 -2.2192 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 1.9982 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9358 1.0537 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 0.4532 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 0.4301 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1805 1.0447 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 1.9845 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 45 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
4.2 InChl
InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1
4.3 InChlKey
QXNWVJOHUAQHLM-AZUAARDMSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(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 |
| 白花丹参 |
Whiteflower Danshen |
Salvia miltiorrhiza f. alba |
| 长梗粗榧 |
Longstalk Plumyew |
Cephalotaxus harringtonia var. drupacea |
| 楮实子 |
Broussonetiae Fructus |
- |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
| 好望角芦荟 |
Cape of Good Hope Aloe Dried Juice |
Aloe ferox |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
| 三叶鼠尾草 |
Threeleaf Sage |
Salvia trijuga |
| 雄蕊装鼠尾草 |
Staminate Sage |
Salvia staminea |
7. 相关靶点
8. 相关疾病
