3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
2.4029 -0.1921 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 1.5354 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0402 -1.2056 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0543 0.3832 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 -0.8764 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 0.2212 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3292 -0.7042 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 1.4727 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1068 -1.9494 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2566 1.3081 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5954 -1.7952 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6889 1.6207 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 0.8463 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 1.4677 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 0.6933 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 1.0040 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 0.8460 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 -0.4020 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -1.2806 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 0.2776 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6012 -1.4906 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0049 0.0676 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4896 -0.8165 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8962 -1.0311 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2128 0.5973 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4359 1.2425 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 -1.7323 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6510 -1.0990 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 -0.0239 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -0.6337 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6956 0.1648 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5086 -0.5024 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 2.3203 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9413 1.7573 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7337 -2.8254 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9506 -2.1394 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7878 -1.6379 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0075 -0.9451 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1322 -2.6963 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 1.9798 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 0.6024 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 1.7114 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4857 0.3424 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -1.8054 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 0.9650 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 -2.1828 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6848 0.6006 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 24 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 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 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-cyanophenyl) 4-heptylbenzoate
4.2 InChl
InChI=1S/C21H23NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3
4.3 InChlKey
ZWAUTNYPKHVAEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
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
