3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
1.0834 -1.5496 -2.1911 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 0.8434 2.5632 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 -2.1555 0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 -1.1733 -1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 -0.0975 0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 1.0218 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 1.0025 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 -0.1165 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 2.1171 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 2.0784 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -0.3755 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9575 3.1929 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 3.1736 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2158 -1.0443 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 0.0146 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 -1.1851 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -1.3196 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 -0.2609 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -0.9278 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -3.2387 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 -0.5738 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 0.2687 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 -0.9416 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 2.1457 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 2.0913 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 4.0454 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1647 4.0113 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 -1.8386 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 0.0375 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 -1.1421 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -3.7611 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 -2.8687 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -3.9388 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
4.2 InChl
InChI=1S/C15H13Cl2NO2/c1-20-14(19)9-10-5-2-3-8-13(10)18-15-11(16)6-4-7-12(15)17/h2-8,18H,9H2,1H3
4.3 InChlKey
VETACGBDFVVKGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)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
