3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-1.7870 1.8560 1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 3.3666 -1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 -0.7223 -1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 3.7473 0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 0.3542 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2141 0.6247 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6763 1.9655 0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1306 -0.5429 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 -1.2866 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 -0.8295 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 -0.3054 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 3.1079 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 -0.5290 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 -2.3589 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -1.9017 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -2.6664 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 -1.6013 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 0.3432 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4176 -1.8111 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 0.1334 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 -0.9438 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 0.7406 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 2.2317 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 0.5696 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -1.0610 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -0.2380 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 -2.9525 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8461 -2.1408 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 2.6739 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 -3.5007 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 -2.2886 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 1.2124 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 -2.6502 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 0.8131 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0451 4.1109 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 -1.1062 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 24 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
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C16H15NO4/c18-14(16(20)21)13(11-7-3-1-4-8-11)17-15(19)12-9-5-2-6-10-12/h1-10,13-14,18H,(H,17,19)(H,20,21)/t13-,14+/m0/s1
4.3 InChlKey
HYJVYOWKYPNSTK-UONOGXRCSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C(C(=O)O)O)NC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@@H]([C@H](C(=O)O)O)NC(=O)C2=CC=CC=C2
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
