3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-3.6547 -1.5557 1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 0.1025 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4738 1.7162 -0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 1.4992 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 1.1274 -1.7723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -0.2442 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9775 -0.1417 -0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7556 -1.3836 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2759 -2.6575 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 1.1009 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5994 0.3984 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 0.7053 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 0.2809 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5517 1.0416 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -0.8689 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 0.6474 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 -1.2632 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 -0.5050 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 0.0142 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8195 -1.2402 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 -0.7752 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -2.9000 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 -2.5708 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 -3.5093 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 1.7977 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7353 0.3945 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 -1.7559 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 1.9398 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 -1.4681 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1590 1.2374 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -2.1609 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 2.5071 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 -0.8121 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 10 2 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
4.2 InChl
InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m1/s1
4.3 InChlKey
IPJUIRDNBFZGQN-SCZZXKLOSA-N
4.4 Canonical SMILES
CC(C(C(=O)O)NC(=O)OCC1=CC=CC=C1)O
4.5 lsomeric SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1)O
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
