3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-4.0507 -0.3097 0.0990 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 1.1894 1.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -2.0986 1.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 2.0318 1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4510 -0.6230 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0685 -2.5167 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 0.1264 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 0.8998 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 0.2566 0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5882 -0.1287 -2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 1.9001 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 -2.1053 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 -1.7687 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 1.2562 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 2.1747 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 -1.2284 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 0.7150 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 -3.7491 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 3.0023 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 2.6381 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 -1.6622 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0160 1.4727 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -0.3616 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7622 -0.2515 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7452 -0.6904 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 0.3662 -2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 -0.8427 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 2.3982 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 2.6817 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 1.4138 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -1.6158 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 -3.0061 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9054 2.4494 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -3.9941 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -3.6314 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 -4.5666 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 2.8384 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 4.0723 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 2.7221 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 2.1158 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 3.7131 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 2.4387 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 -2.6687 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 1.8236 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
4.2 InChl
InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
4.3 InChlKey
OSQWRZICKAOBFA-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)O
4.5 lsomeric SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)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
