3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
1.3531 2.7106 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 -2.3034 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -2.0707 1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 -2.8596 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 0.8597 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 0.0750 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -0.4839 0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6075 0.4876 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -0.4673 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -0.0906 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 -0.4462 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 1.7871 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 1.2308 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9380 2.1577 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 -1.9224 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 -1.0176 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2973 1.5862 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 -0.6470 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 0.6524 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 4.0175 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 -3.2561 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 -0.6703 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 0.9307 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 0.1129 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 -0.8155 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 -1.1551 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -1.4545 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 3.1574 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 2.5959 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 -1.3674 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 1.5188 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 0.8336 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 0.9403 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 -3.0015 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 4.5027 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 4.0073 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9172 4.6190 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 -4.2133 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -3.3877 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3368 -2.9513 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 34 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 28 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(aminomethyl)-3-(3,8-dimethoxynaphthalen-2-yl)propanoic acid
4.2 InChl
InChI=1S/C16H19NO4/c1-20-14-5-3-4-10-8-15(21-2)11(7-13(10)14)6-12(9-17)16(18)19/h3-5,7-8,12H,6,9,17H2,1-2H3,(H,18,19)
4.3 InChlKey
LRWBNNQCDMJJAK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=CC(=C(C=C21)CC(CN)C(=O)O)OC
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
