3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-5.0212 -0.9419 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 0.0547 -1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5979 -0.5035 0.1751 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8122 0.7608 -0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4050 0.8179 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4014 -0.4358 -0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9815 -0.2084 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8234 -1.7246 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 -0.4472 0.4576 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7830 1.8974 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3761 -1.7541 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 1.3114 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 2.0983 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 -0.6493 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 0.9113 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 2.1388 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 -1.5754 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -0.5279 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 -0.7094 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -1.4633 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 1.0589 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 -0.1088 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 0.7563 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4854 0.8247 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 -0.3548 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7740 -1.7118 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 -2.6534 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 2.7799 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7210 2.2080 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -1.9850 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 -2.5920 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 1.4995 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 1.8099 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 2.9807 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 2.1670 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 0.1647 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -1.5862 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -0.6673 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 2.2147 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 3.0548 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -1.5496 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -2.5622 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0696 -0.2500 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -0.0026 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 -1.6040 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -0.0281 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -1.7311 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 -0.5806 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 -1.8887 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6510 -2.2268 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 -1.6179 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 2.0374 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 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
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
4.3 InChlKey
GCKMFJBGXUYNAG-HLXURNFRSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)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 |
| 乳香 |
Frankincense |
Resi oliani |
7. 相关靶点
8. 相关疾病
