3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-1.4345 1.9361 1.0192 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 -2.7889 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -0.8698 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5667 -1.7621 -1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 0.7612 -1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 6.2257 0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9768 0.1169 1.0217 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0827 -1.4524 -0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7494 -1.1275 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 4.5050 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4225 -0.6875 0.2344 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.2250 -3.6434 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.0782 -0.9172 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4802 -2.7751 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 -4.5777 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 -4.4418 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 1.2742 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 -1.8806 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2807 0.0050 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 3.5038 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 -0.8250 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 0.0613 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 -1.6657 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2495 0.1067 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 -1.6202 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0040 -0.7340 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 5.7914 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 6.6426 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -0.3541 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 -2.0101 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6209 -2.2567 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3783 -3.3890 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 -4.0050 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 -5.1680 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -5.2663 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 -3.8802 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0183 -4.8330 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 -5.2953 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 2.0026 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 1.1827 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2660 -1.3179 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 3.3792 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 3.8777 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 4.2419 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 0.7182 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4795 -2.3581 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 0.8096 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9205 -2.2898 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 6.1866 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 7.6381 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 6.7381 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 27 2 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 41 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
10 44 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
M CHG 2 7 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenyl) (2R)-3-(acetamidomethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C17H23N3O7S/c1-11(21)18-10-28-9-14(19-16(23)27-17(2,3)4)15(22)26-13-7-5-12(6-8-13)20(24)25/h5-8,14H,9-10H2,1-4H3,(H,18,21)(H,19,23)/t14-/m0/s1
4.3 InChlKey
YMMVJNPHWLDKCQ-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(=O)NCSCC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(=O)NCSC[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
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
