3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-3.4755 -1.0841 2.5269 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 -1.7555 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 -2.5546 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9996 -0.7102 -0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 0.6552 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 -1.5483 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 1.4497 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 1.1984 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -2.5020 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 -1.3307 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 0.9411 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 2.9574 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 1.5396 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 1.3572 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 -0.3951 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7256 -2.6069 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 2.0540 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 1.8714 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7021 2.2198 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -1.7564 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 -0.9059 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 -2.1215 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -3.2002 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -3.0998 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 1.3650 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 1.2332 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -0.1475 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 3.2825 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 3.4153 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 3.3647 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 1.5124 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 1.0936 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -0.3183 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 0.5819 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 -3.2393 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 -3.2472 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 2.3440 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 2.0012 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 2.6241 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -1.1128 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 -1.0976 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6935 -2.3816 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 16 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
4.2 InChl
InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
4.3 InChlKey
CSWIKHNSBZVWNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1
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
