3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-3.2249 -0.6909 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -0.3983 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 -0.3260 -0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 -3.7186 0.5555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 0.2725 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 0.6581 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0182 1.4404 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 1.9534 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5856 2.7179 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 3.0942 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 -0.3015 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -1.2403 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 -0.3926 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -0.9807 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 -2.6157 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -2.3542 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 -3.1985 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -2.6448 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 -1.3084 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.0821 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 0.2303 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 0.6564 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5950 1.8981 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 1.0099 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 2.6957 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 2.2517 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2205 2.3741 -2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7769 -0.5360 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2070 -0.1506 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1876 0.7917 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9527 1.6509 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 1.1933 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7942 1.7986 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 2.2339 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 3.5393 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5807 2.5836 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 3.3549 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1910 3.9855 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 0.6740 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -3.2395 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 -4.2653 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 -1.9103 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 0.0352 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 0.6747 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1314 3.6661 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 2.8731 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0610 3.0470 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6146 1.5355 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4818 2.9081 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 3 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
4.2 InChl
InChI=1S/C23H22O4/c1-15-6-5-7-16(12-15)13-21-22(24)19-11-10-18(14-20(19)27-21)26-23(25)17-8-3-2-4-9-17/h5-7,10-14,17H,2-4,8-9H2,1H3
4.3 InChlKey
HQIIVVLMZOYIPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4CCCCC4
4.5 lsomeric SMILES
-
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
