3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
4.8967 -2.4451 -0.8633 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4693 -1.3960 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 1.8997 0.1690 N 0 0 3 0 0 0 0 0 0 0 0 0
0.1300 3.0404 -0.6218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 1.6108 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 0.6028 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 1.0624 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 0.3532 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 0.9483 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 -0.7572 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 1.0203 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -0.4737 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 0.1215 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3862 -0.5895 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -1.6996 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 0.0777 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 -1.2822 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 -2.0939 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 1.3030 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 2.5325 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 0.4308 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 1.4780 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 -1.1013 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 2.0765 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -0.9927 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 0.0329 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 2.7561 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 3.5124 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 -2.7559 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 0.4176 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 -2.7965 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8090 -2.6878 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2993 -1.4026 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)hydrazine
4.2 InChl
InChI=1S/C14H15ClN2O/c1-18-14-8-6-13(7-9-14)17(16)10-11-2-4-12(15)5-3-11/h2-9H,10,16H2,1H3
4.3 InChlKey
ARTMHCYHSJOETL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N(CC2=CC=C(C=C2)Cl)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
