3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
3.3898 -3.1709 0.3287 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 0.1235 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 2.0069 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 -0.0298 -1.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 1.7717 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 0.3803 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 -0.1155 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 0.4615 -0.5238 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1691 -0.9235 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 -0.1039 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -1.4786 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6284 0.9982 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -1.5424 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 0.1417 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 1.4808 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 0.8371 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0249 -0.8318 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 -1.5944 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0561 0.8564 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 -0.8712 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 -0.2803 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 -1.4910 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -2.2306 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 -1.8214 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 1.9798 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 0.9102 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7151 1.0050 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 0.4948 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 -0.9102 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 -1.6744 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -3.4390 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 2.6385 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 31 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
4.2 InChl
InChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(4-5-15)7(11)12/h6,15H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t6-/m1/s1
4.3 InChlKey
PQADCRYOPOVXDV-ZCFIWIBFSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCS)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CCS)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
