3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
2.7130 -0.4476 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 -1.7140 1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 0.7407 1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 -2.4957 -1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1777 -2.3416 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -0.7062 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6995 -0.5179 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9937 0.1445 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 -1.8346 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4808 0.6697 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 -0.2198 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 -0.4227 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 1.6589 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7179 -0.0612 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 0.9434 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 1.4439 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -2.2373 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 2.0339 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 2.5344 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9025 2.8293 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -0.2809 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -2.6626 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 -1.3126 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2831 -1.2807 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5369 -0.0334 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 0.3527 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -0.2047 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0089 -1.5143 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9595 -0.0128 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 2.1648 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8525 2.1193 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 1.9118 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 0.3388 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 1.2224 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 2.2629 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 3.1536 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -1.5778 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 3.6780 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 -2.7611 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11+/m0/s1
4.3 InChlKey
ZVAFCKLQJCZGAP-WDEREUQCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(C(=O)O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O)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
