3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
4.6376 -1.0598 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 0.7882 -0.8188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -0.2231 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 0.3730 -0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0188 0.8078 -0.0545 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3872 -0.7489 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 0.2068 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 1.3000 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 1.7051 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 0.8901 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 -1.0128 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 -0.2303 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6798 0.3364 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 -1.5663 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 -0.8917 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 -0.6744 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 0.9357 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 1.4324 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 -0.7677 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -1.4159 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 -1.3491 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 2.2355 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 1.6022 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2443 0.8120 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 2.3448 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 2.3876 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7323 1.1199 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 1.8487 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 -1.5517 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 0.8621 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 -2.5204 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9380 -1.3221 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5669 -1.4153 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1278 0.3041 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4205 -0.6583 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S)-3-[[(1S)-1-phenylethyl]amino]butanoate
4.2 InChl
InChI=1S/C13H19NO2/c1-10(9-13(15)16-3)14-11(2)12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3/t10-,11-/m0/s1
4.3 InChlKey
QRAFHBCFBWYWHQ-QWRGUYRKSA-N
4.4 Canonical SMILES
CC(CC(=O)OC)NC(C)C1=CC=CC=C1
4.5 lsomeric SMILES
C[C@@H](CC(=O)OC)N[C@@H](C)C1=CC=CC=C1
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
