3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-0.8116 -4.0880 1.0144 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 1.1136 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 -2.6070 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -0.4497 -0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 0.3743 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 0.1003 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 1.0562 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 0.5134 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 0.6172 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -1.8452 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 1.8772 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 1.3344 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 0.9277 2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 -0.2038 -2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 2.0163 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9684 -2.3699 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6481 1.6329 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 0.8986 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -0.6868 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 -0.1740 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 1.4561 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0507 2.4153 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 1.4547 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 0.0366 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 1.8256 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 0.8352 3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7956 0.1255 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -1.2870 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 -0.0049 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 2.6559 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -1.8310 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 -2.2812 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9754 0.8508 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 2.4715 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 1.9935 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 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-methoxyethyl)acetamide
4.2 InChl
InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
4.3 InChlKey
SCCDDNKJYDZXMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(CCOC)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
