3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
7.8954 -1.2951 -0.1906 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 2.1983 0.7714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 2.4261 -1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 -1.5522 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 -0.6814 -1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6873 -1.1317 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -0.8245 1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 -1.1626 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -2.0694 -0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7641 -0.2075 -0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4200 2.9964 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 1.1340 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 1.9924 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 2.3057 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 3.1022 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9487 4.3785 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 -2.4302 0.0287 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1141 -0.8197 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -1.3232 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -3.7700 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2434 -0.4940 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -1.2968 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 -0.3465 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 -0.2644 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 0.7712 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8838 -1.2239 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4239 0.8475 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1294 -1.1475 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3994 -0.1117 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 -0.0812 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 0.9817 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 1.7239 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -1.7336 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 2.7646 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 1.2465 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 2.3591 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 3.6974 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9199 2.1084 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 3.5590 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 5.0923 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 4.4133 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 4.7596 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 -2.4952 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -4.5623 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 -4.0459 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 -3.7394 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4056 0.5845 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 -0.9049 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 -2.3545 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6678 -0.8065 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 0.6590 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 1.5232 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6847 -2.0367 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6340 1.6535 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8889 -1.8947 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3690 -0.0525 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 33 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 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
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S)-5-bromo-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
4.2 InChl
InChI=1S/C20H27BrN2O6/c1-13(22-19(27)28-12-14-8-6-5-7-9-14)18(26)23-15(16(24)11-21)10-17(25)29-20(2,3)4/h5-9,13,15H,10-12H2,1-4H3,(H,22,27)(H,23,26)/t13-,15-/m0/s1
4.3 InChlKey
QGKGJSJIMAFPCP-ZFWWWQNUSA-N
4.4 Canonical SMILES
CC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CBr)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)CBr)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
