3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
5.4067 0.3879 0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4990 0.9368 0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0051 -0.7708 -0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 -0.1239 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -0.9648 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 -0.4848 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -0.6042 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 0.4296 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 -1.2292 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 0.3489 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -0.8941 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 0.6838 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 0.0623 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 0.1019 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0452 1.3735 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8961 0.7469 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 -0.8720 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 -2.0235 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4424 -1.5284 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 -0.3942 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 -0.2258 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 1.4738 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 0.3225 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6047 -1.9740 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 0.8397 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -1.3814 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 1.4347 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0581 1.5087 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 2.3433 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 1.0371 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 1.4710 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1991 -0.2618 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1222 0.9247 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
15 28 1 0 0 0 0
15 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
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(4-methoxyphenyl)methylamino]propanoate
4.2 InChl
InChI=1S/C12H17NO3/c1-15-11-5-3-10(4-6-11)9-13-8-7-12(14)16-2/h3-6,13H,7-9H2,1-2H3
4.3 InChlKey
YLWNVTALHWOXLA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNCCC(=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
