3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
6.6065 -0.8377 -1.0641 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.2719 0.0878 -1.4945 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 0.9782 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0500 0.0501 1.2176 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -1.1639 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 -0.8344 1.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 2.0589 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 3.3997 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 2.1989 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 1.7107 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1912 0.9712 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -0.1766 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 -1.0867 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 -0.6156 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1515 -1.5264 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 -0.5702 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 -1.5792 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5245 0.5674 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -1.4493 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -0.4933 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 -1.3618 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 0.7848 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -0.9328 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 -0.1798 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 3.6959 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 4.2013 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 3.3331 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 1.9812 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 3.2382 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5070 1.6176 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7346 2.3067 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.9984 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.6793 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2651 0.9265 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 -1.7022 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -1.9318 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -0.3211 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 -2.5050 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 1.3395 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 -1.7954 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 -0.1121 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3064 -2.1222 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9136 1.7107 -1.3510 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 11 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chloroanilino)-N'-(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidamide
4.2 InChl
InChI=1S/C18H19Cl2N3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23)
4.3 InChlKey
XONRRGIRSGNWFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)C(=NC1=CC=C(C=C1)Cl)NNC2=CC=C(C=C2)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
