3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
3.8417 0.6531 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -3.4391 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 -2.3805 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -0.5969 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2662 -0.1176 -0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 0.5178 -0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8745 0.7298 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 1.1412 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 1.0533 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 2.0286 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 -1.5308 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 0.1237 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 1.9487 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 1.8609 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 0.7720 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 0.5895 -2.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 2.3086 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -2.0274 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 0.3215 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 -3.9565 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 0.1470 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 2.4581 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 2.4963 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 2.3861 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 2.3076 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 2.1520 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9216 1.3140 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 1.0262 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 -0.3044 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -0.4999 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4619 0.8759 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7137 1.0341 -2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 2.9378 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -1.6731 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -1.6741 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 0.8075 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -0.7607 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9087 0.6923 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 -3.6342 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 -5.0481 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 -3.6332 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 18 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 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
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
4.2 InChl
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
4.3 InChlKey
ZQEIXNIJLIKNTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
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
