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
-4.3911 -1.1354 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 0.6281 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2966 -0.7817 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3536 0.8440 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 -1.8690 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -0.3486 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 1.7417 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 -1.7096 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 -0.8615 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 1.6915 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -1.0565 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 0.3062 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0356 1.0580 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 2.1106 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8862 -2.1047 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 0.2050 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 1.4324 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -1.0342 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 -2.1894 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 1.4681 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 1.6051 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4728 0.6973 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -1.8468 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 -2.8732 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 -0.2765 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 -0.2994 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 2.7364 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 1.6546 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -1.8712 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 -2.4907 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 2.2078 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9499 2.2579 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 -1.0692 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 -0.3314 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 -2.0417 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 1.8450 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 0.1561 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0797 1.3669 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 2.0819 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 3.0298 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 2.1941 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3275 -3.0357 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 2.3497 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -3.1679 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 0.7168 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 2.4451 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 1.3209 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 1.5494 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 2.5887 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8043 0.8634 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 -2.0737 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 51 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 2 0 0 0 0
9 15 1 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 1 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 19 2 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
4.2 InChl
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
4.3 InChlKey
ZRVDANDJSTYELM-FXAWDEMLSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C=CC2=C1CC[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 |
| 罗汉松叶 |
Longleaf Podocarpus Leaf Equivalent plant: Podocar |
Podocarpus macrophyllus |
| 日本花柏 |
Sawara False Cypress |
Chamaecyparis pisifera |
| 水茄 |
Water Nightshade |
Solanum torvum |
| 紫草 |
Arnebia Root Gromwell Root |
Radix Arnebiae seu Lithospermi |
7. 相关靶点
8. 相关疾病
