3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.5519 -0.2830 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 2.6970 -1.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 3.9829 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 0.9520 1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 1.1165 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 -0.1091 -0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 1.4147 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 0.5607 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 2.0954 0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8306 -0.8262 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 -0.8754 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -1.2214 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 0.9728 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 -1.7860 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 0.2343 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 -1.8454 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6154 -1.6192 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 3.0176 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 0.6269 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -2.5339 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 -3.1028 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 -3.4687 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 0.8201 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 2.1902 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 2.7224 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 1.9369 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 0.7532 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -0.0941 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -1.5224 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7756 0.9446 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8547 -0.1888 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 0.8122 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 -2.6139 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -1.3221 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -2.3425 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5562 -0.9762 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 -2.2931 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 -2.2254 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -2.8197 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 -3.8474 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -4.4970 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 3.3183 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 20 2 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
4.3 InChlKey
NFVNYBJCJGKVQK-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=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
