3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
2.1640 -2.4244 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 2.3462 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0474 -1.0046 1.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 1.1174 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -0.5213 -2.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 0.0675 -1.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3643 0.0295 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 -0.6579 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 1.2200 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 -1.1945 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 -1.2293 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 1.1852 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -0.0395 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 -0.0699 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -2.3869 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 3.5624 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 1.1131 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -0.5840 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5419 -1.7250 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 2.1428 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 -2.1289 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 -0.4183 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 -1.5262 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -0.0004 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5309 -1.9394 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 -1.8969 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 -3.4239 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 3.6450 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 3.6881 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 4.3841 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -0.6127 2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 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 18 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C11H15NO4/c1-15-8-3-7(4-9(5-8)16-2)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m0/s1
4.3 InChlKey
HUPNLRFWWQFWCS-JTQLQIEISA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)[C@H](CC(=O)O)N)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
