3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
6.2913 2.8670 -0.5382 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4921 -2.2355 1.1712 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 2.3391 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -1.0404 -0.7001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 -1.1724 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 -1.0751 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0790 -0.1292 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 -1.1416 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -1.4663 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 -0.7167 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 -1.4992 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -0.7495 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 0.0791 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4382 -0.4714 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 1.1594 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 1.2802 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 -0.0642 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 -1.0081 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3651 0.4445 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 2.0753 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 1.3943 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5761 -0.8942 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 1.7177 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2153 0.3071 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -1.7337 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -1.7468 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 -0.4379 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 -1.8068 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -0.4738 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7795 -1.4605 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 1.4925 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 0.8092 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 -1.9521 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4115 0.1664 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 3.0697 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2930 0.3945 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6699 2.4315 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 2.0186 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 17 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
23 37 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-anilinophenyl)iminomethyl]-4,6-dichlorophenol
4.2 InChl
InChI=1S/C19H14Cl2N2O/c20-14-10-13(19(24)18(21)11-14)12-22-15-6-8-17(9-7-15)23-16-4-2-1-3-5-16/h1-12,23-24H
4.3 InChlKey
DBYOPSAQYAKIQV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)N=CC3=C(C(=CC(=C3)Cl)Cl)O
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
