3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.1516 -1.3465 -0.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 1.6823 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 2.2121 1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 -1.1279 0.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9401 2.3576 0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 2.3562 -2.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 1.5832 -0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 1.7114 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4730 0.4178 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 -0.7645 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 2.1061 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 -2.4798 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 -3.0013 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5158 1.9161 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 1.9851 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 1.6738 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 -3.9723 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -2.5147 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 2.6556 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 0.4024 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 -4.4570 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 -2.9994 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -3.9706 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 2.3662 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 0.1132 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3892 1.0951 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 2.5292 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 0.5309 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9445 0.1705 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 1.2152 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 -2.1872 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 -3.2589 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 3.0455 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 1.3898 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 -4.3574 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 -1.7553 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 3.6490 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 -0.3716 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 -5.2124 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 -2.6195 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2724 3.1305 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 -0.8771 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 -4.3469 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5712 2.4907 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2859 0.8696 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 10 2 0 0 0 0
5 11 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
4.2 InChl
InChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/t16-/m0/s1
4.3 InChlKey
VUKCNAATVIWRTF-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)NC(=O)OCC2=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
