3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-1.9062 -2.0779 -0.9020 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 2.8786 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -1.5902 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1325 -0.4977 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 -1.7410 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 0.5421 0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 0.9773 0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 0.7996 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 0.7178 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 0.4384 0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0415 -0.5667 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 0.5583 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -0.4793 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 1.8391 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 1.7633 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -1.9192 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 -0.5779 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -1.0645 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 0.1580 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 1.8222 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 0.8536 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 -1.3446 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 2.7769 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 1.4321 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 -2.0621 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -2.7041 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 1.9935 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 0.6583 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 2.6176 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 -2.5585 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-3-(5-hydroxy-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid
4.2 InChl
InChI=1S/C11H12N2O4S/c12-6(11(16)17)1-5-2-7(14)10-8(3-5)18-4-9(15)13-10/h2-3,6,14H,1,4,12H2,(H,13,15)(H,16,17)
4.3 InChlKey
IRQPIGVFKBQNEM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O
4.5 lsomeric SMILES
-
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
