3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
7.9931 1.1791 -1.1421 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 -0.5068 0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0371 2.1244 -0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 -1.7501 0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 0.2163 0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8924 -0.3981 0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7109 -0.9701 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -0.1240 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9466 -0.5667 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 1.1185 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 -2.3076 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2563 -0.0861 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4689 0.6794 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 0.3067 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 1.5221 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2780 0.7972 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -1.4352 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 0.3200 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 -0.5404 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8135 -1.9122 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 0.3971 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8513 -1.0347 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1137 2.9712 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5045 -1.2221 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 1.7803 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 -2.9246 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -2.1940 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8446 -2.8516 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 1.0702 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 0.7937 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1510 2.4951 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 -2.1425 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3973 0.9975 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0225 -2.9670 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6927 1.4741 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8678 -1.4063 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6450 1.2168 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 3.0071 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4384 2.6280 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 3.9798 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 21 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 24 1 0 0 0 0
10 15 2 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chloro-2-methylphenoxy)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
4.2 InChl
InChI=1S/C17H17ClN2O3/c1-12-9-14(18)7-8-15(12)23-11-17(21)20-19-10-13-5-3-4-6-16(13)22-2/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+
4.3 InChlKey
KDALDZRKOBJXIE-VXLYETTFSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)Cl)OCC(=O)NN=CC2=CC=CC=C2OC
4.5 lsomeric SMILES
CC1=C(C=CC(=C1)Cl)OCC(=O)N/N=C/C2=CC=CC=C2OC
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
