3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-2.8157 0.6056 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 -0.9030 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -3.2049 0.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 -2.4184 -1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 0.1955 0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 1.9752 -1.1743 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 0.3882 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -0.3912 -0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8944 -1.7189 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 0.6089 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 -1.0882 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0586 1.2682 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 0.7803 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -0.1105 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 1.0391 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 1.0842 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 -2.4549 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 1.9559 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7739 2.3889 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 -0.6249 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0356 -2.3948 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0452 -1.5441 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 0.8482 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1411 -1.4445 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5903 -1.2388 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -1.7573 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7857 2.3244 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 1.0209 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 1.1567 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 0.0554 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 0.8851 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 1.7393 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7242 0.6889 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 0.7709 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 2.3209 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 3.1039 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -3.6934 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 19 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 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 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
4.2 InChl
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1
4.3 InChlKey
GQWRNLFTLLZYBJ-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CN=CC=C1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CN=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
