3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.9418 1.7489 -0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 1.2038 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 -0.5028 -1.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -1.0303 -0.6008 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6774 0.7000 -0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4816 -0.6297 0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8352 0.3689 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -1.6546 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 -0.9378 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2064 -1.7109 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -0.4531 0.5275 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5452 -0.5712 -0.2141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6447 -1.9302 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 1.6523 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 0.8866 0.2098 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1719 0.5296 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 -1.5385 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 1.2372 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 1.8525 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 1.4293 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -1.7956 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8139 0.0487 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -2.0143 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 3.1110 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 -1.0530 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 -2.6686 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1262 -1.0873 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 -0.1923 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.9036 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -1.6895 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 -2.6955 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 -0.7271 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -2.9914 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 -1.7611 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 2.6446 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 1.2568 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7171 1.0505 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 0.0692 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 0.7120 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 2.2200 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 2.4453 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 2.4754 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 2.2669 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 0.7751 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 1.8589 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -2.5122 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -2.2575 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 -1.6562 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 -1.7032 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -2.7220 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9790 1.5484 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5707 3.6790 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 3.2648 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 3.5120 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 51 1 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 18 2 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,9R,12S,13R)-12-methoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C21H30O3/c1-13-11-21-9-6-16-19(2,7-5-8-20(16,3)18(22)23)17(21)10-15(24-4)14(13)12-21/h10,14-16H,1,5-9,11-12H2,2-4H3,(H,22,23)/t14-,15+,16+,19-,20-,21-/m1/s1
4.3 InChlKey
OGFJKOZDMWYQDJ-KLSAVCNVSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2=CC(C(C3)C(=C)C4)OC)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=C[C@@H]([C@H](C3)C(=C)C4)OC)(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
7. 相关靶点
8. 相关疾病
