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
-5.3794 -0.9219 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -1.8525 -1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 -1.4572 0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 -0.3246 0.1068 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8970 0.9437 0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3266 -0.0761 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3290 2.0246 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -1.5189 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 1.3535 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 1.9293 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 0.5917 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -1.9061 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 1.5328 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -0.7370 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -0.3659 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 -1.0403 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 1.6140 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 -1.0112 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 0.0143 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 1.3284 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 -0.2975 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7603 0.8177 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1604 -0.6409 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -0.5913 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 1.9728 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1657 3.0279 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 -2.3910 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 -1.2846 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 2.0271 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 1.3925 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 2.9245 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 1.3050 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 -2.4327 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 -2.6099 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 0.8078 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 2.4003 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 1.8851 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 -1.4364 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 0.1546 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 -0.0475 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 2.6548 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7646 -2.0466 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 2.1593 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8222 -1.5492 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 0.4542 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 1.7068 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 1.1154 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -0.9186 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 0.2008 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5824 -1.5039 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9005 -1.2705 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 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
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
4.3 InChlKey
ILQLITDRYFHAGM-NSISKUIASA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)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 |
| 北非雪松 |
Atlas Cedar |
Cedrus atlantica |
7. 相关靶点
8. 相关疾病
