3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
4.1620 -3.7833 0.2714 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 0.8648 -1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 -1.4926 1.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 0.6098 -0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 -0.3124 -1.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -1.6717 0.8859 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -1.5752 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -1.4352 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -1.5747 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -0.2209 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 -1.7679 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 -2.5370 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0199 -0.1083 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 -1.6839 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -2.4245 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 -1.2101 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 1.9970 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 -0.4230 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 1.8827 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 3.2519 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 3.0235 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 4.3927 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 4.2785 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 1.9198 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -2.5289 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 -0.7838 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -2.2951 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 -2.3437 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 -3.4834 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 0.8271 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 -2.6467 2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 -1.5507 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9815 -0.8746 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 -1.1084 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 0.9214 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 3.3464 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 2.9352 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 5.3699 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 5.1668 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 2.6469 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 2.0306 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 2.1065 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 9 2 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[2-(5-chloro-2-phenoxyphenyl)acetyl]-methylamino]acetate
4.2 InChl
InChI=1S/C18H18ClNO4/c1-20(12-18(22)23-2)17(21)11-13-10-14(19)8-9-16(13)24-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
4.3 InChlKey
MHVBXDQYQMEQOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC(=O)OC)C(=O)CC1=C(C=CC(=C1)Cl)OC2=CC=CC=C2
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
