3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-1.8500 2.1208 -0.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 2.1795 1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 -0.7730 1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4385 -2.1642 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4792 -0.3773 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -1.0990 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 -0.8434 -1.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 -1.3009 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -2.0989 0.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 2.9328 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0574 -0.3767 0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8695 0.9713 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 2.1948 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 3.1499 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 4.2662 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 1.8188 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 -2.5024 -0.0150 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8263 -1.4234 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4403 -0.9452 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -3.8522 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -1.3032 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 -0.2862 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -0.1627 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 0.8803 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 -1.0912 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0985 0.9951 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8586 -0.9764 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1017 0.0668 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -0.2526 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 1.5717 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6491 0.8181 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 2.6599 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 1.1506 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 2.1939 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 3.7642 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 2.1915 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 3.6381 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5135 5.0048 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 4.2204 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 4.6669 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 -1.8801 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -2.5722 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -4.6239 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 -4.1604 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 -3.8174 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -2.3706 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3477 -2.5036 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 -0.7422 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 0.7058 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 1.6084 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4342 -1.9094 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2877 1.8068 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6397 -1.6995 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0721 0.1559 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 21 2 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 46 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
4.2 InChl
InChI=1S/C19H26N2O7/c1-12(20-18(26)27-11-13-8-6-5-7-9-13)16(23)21-14(17(24)25)10-15(22)28-19(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,20,26)(H,21,23)(H,24,25)/t12-,14-/m0/s1
4.3 InChlKey
ODFBIPBPZLDRLE-JSGCOSHPSA-N
4.4 Canonical SMILES
CC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)O)NC(=O)OCC1=CC=CC=C1
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)NC(=O)OCC1=CC=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
