3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.1967 6.0444 1.1551 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -5.8867 1.7898 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 0.0897 -4.2838 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7573 -0.8960 -3.7452 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 1.4993 1.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 0.5047 0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 -0.4295 0.3676 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 0.6643 1.5315 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5676 -0.5165 1.5540 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2293 2.0250 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1078 -1.8736 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 2.6881 2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 2.5642 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 -2.5167 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 -2.4328 2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 0.9436 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 3.9385 2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 3.8145 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 -0.8655 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 -3.7648 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 -3.6809 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 0.7299 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 4.5017 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3376 -4.3468 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6324 -0.8714 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 1.5798 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -0.3103 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9141 -1.3519 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3171 -0.3985 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 1.3805 -2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -0.5097 -2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 0.3358 -2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -1.3596 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -0.4061 -2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 -0.8866 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 0.6339 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.3922 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 0.1662 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 2.2557 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 2.0498 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 -2.0883 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 -1.9202 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4512 4.4621 3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 4.2398 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -1.2627 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -4.2715 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 -4.1221 3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 2.4010 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -1.0098 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1749 -1.7240 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -0.0186 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 2.0478 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -1.3322 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8752 -1.7370 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -0.0345 -3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 32 1 0 0 0 0
4 35 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 18 2 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 21 2 0 0 0 0
15 42 1 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 33 1 0 0 0 0
28 50 1 0 0 0 0
29 34 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
33 35 2 0 0 0 0
33 54 1 0 0 0 0
34 35 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1,2-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylideneamino]ethyl]-4-chlorobenzamide
4.2 InChl
InChI=1S/C28H20Cl4N2O/c29-22-9-1-18(2-10-22)17-33-26(19-3-11-23(30)12-4-19)27(20-5-13-24(31)14-6-20)34-28(35)21-7-15-25(32)16-8-21/h1-17,26-27H,(H,34,35)
4.3 InChlKey
KXXAWMDWJDXTAO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=NC(C2=CC=C(C=C2)Cl)C(C3=CC=C(C=C3)Cl)NC(=O)C4=CC=C(C=C4)Cl)Cl
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
