3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
0.0047 -1.2340 -0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8873 -0.1272 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -0.7534 -0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1555 1.2225 0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8412 0.2898 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 1.6401 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 0.7699 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 -0.5290 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 -0.8690 1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 0.0142 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 -2.1783 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 1.3168 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7719 0.7496 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -0.0759 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 1.0562 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -0.6116 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 0.5203 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 -0.3135 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 -0.8874 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 1.9799 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 0.1403 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 0.2680 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 2.3159 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 2.1473 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -1.0926 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 -0.2706 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 -1.8269 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 -0.9675 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 0.6208 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 0.4819 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 -2.8691 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 -2.2904 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3959 -2.4995 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 2.2587 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8113 -0.3150 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 1.7049 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -1.2588 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 0.7612 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 -1.8662 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -1.0347 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 -0.2167 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
4.2 InChl
InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11-
4.3 InChlKey
HEOCBCNFKCOKBX-KAMYIIQDSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)/C=C\2/C3CCC(C2=O)(C3(C)C)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
7. 相关靶点
8. 相关疾病
