3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-0.6969 -4.2285 -0.4009 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 1.4996 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 -0.7522 -0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 -2.5199 0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 -0.3979 0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 0.4149 0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1308 1.8949 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 2.4771 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 0.2624 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 0.2788 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 0.4096 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 0.6799 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 -1.8256 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 1.0361 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3442 1.3064 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -0.0604 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 0.5038 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 -2.4634 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 1.4844 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 0.0970 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 2.2903 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 2.2236 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 3.4264 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 2.6222 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 1.1834 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5531 1.6637 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 0.1268 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 -1.1376 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 0.4673 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 0.5672 -3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 1.2866 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 -0.4738 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 -2.2796 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 -2.1180 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 1.9728 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide
4.2 InChl
InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3
4.3 InChlKey
OWDLFBLNMPCXSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl
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
