3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.2518 -0.3321 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 2.0795 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7742 1.0641 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -1.0652 -0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -2.6267 0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 -0.2853 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 0.9249 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -0.2153 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 -1.4256 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 -1.1535 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 -1.4607 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 0.9599 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 -0.5890 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 0.3452 -1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 -1.0047 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 -0.1460 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 0.8702 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6846 -0.4795 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0114 0.4579 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 2.8274 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1748 1.2545 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 -1.2095 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 -2.1740 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 -2.4035 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 1.9140 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 0.6755 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -1.7326 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 -2.6298 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 -3.4943 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 1.6009 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4350 -0.7999 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0165 0.8671 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 2.2339 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8623 3.1494 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 3.7145 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4410 2.2594 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 0.5245 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3984 1.1707 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-amino-5-methoxy-4-phenylmethoxybenzoate
4.2 InChl
InChI=1S/C16H17NO4/c1-19-14-8-12(16(18)20-2)13(17)9-15(14)21-10-11-6-4-3-5-7-11/h3-9H,10,17H2,1-2H3
4.3 InChlKey
CKHQUPXMMAOBTC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)C(=O)OC)N)OCC2=CC=CC=C2
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
