3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-0.0425 -1.7013 1.7804 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 3.1100 -0.5084 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 1.2769 0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 0.7251 -1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7277 -2.0727 -0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 0.1251 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 -0.3043 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 1.5808 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 -1.7650 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 2.0298 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6385 -2.1864 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 1.2528 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 0.5839 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 -0.7586 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 1.2648 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 -1.4512 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 0.5721 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -0.7859 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7697 -1.4957 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 0.0093 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8793 -0.5421 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 -0.1681 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 0.3388 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 1.7034 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 2.2353 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 -2.4132 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -1.9121 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 1.9101 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 3.0888 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6082 -2.0806 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4652 -1.5789 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8512 -3.2343 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -2.5111 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 1.0884 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 12 2 0 0 0 0
5 19 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 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
11 32 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
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,6-dibromo-4-cyanophenyl) heptanoate
4.2 InChl
InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3
4.3 InChlKey
BHZWBQPHPLFZSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
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
