3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
5.5502 2.3534 -1.6964 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 2.3917 1.6389 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 -2.4172 1.8811 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3855 -2.4594 -1.8277 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 0.0312 -1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 0.0773 1.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 0.0574 0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 0.0512 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 0.0570 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 0.0537 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 0.0707 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 0.0691 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 0.0415 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 0.0398 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1503 0.0200 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 0.0283 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 0.0449 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 0.0626 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 1.0205 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0338 1.0365 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -1.0426 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5480 -1.0527 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8619 -1.1059 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8695 -1.1259 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3484 0.9572 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3553 0.9634 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7658 -0.1058 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7731 -0.1177 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 0.0825 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 0.0804 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3451 0.0300 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 0.0275 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 0.0718 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 0.0424 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 -1.8255 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -1.8448 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0652 1.7285 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0720 1.7408 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7985 -0.1420 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8059 -0.1614 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 28 2 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C20H12Cl4N2O2/c21-11-1-7-17(23)15(9-11)19(27)25-13-3-5-14(6-4-13)26-20(28)16-10-12(22)2-8-18(16)24/h1-10H,(H,25,27)(H,26,28)
4.3 InChlKey
VCLHHRGZKNUOAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)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
