3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
2.6265 0.1210 -1.1509 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 -1.3905 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 0.9887 1.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 -2.1357 1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 -0.0264 0.2593 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4505 -0.2744 -1.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 0.5414 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 0.5795 1.3478 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2586 -0.0543 -0.5459 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.1858 0.8636 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 -0.2311 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8720 0.7977 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 2.0415 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 -0.1478 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 2.1248 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 1.0301 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 0.4462 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 0.1598 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 0.4147 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -2.3058 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -3.5427 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 2.9030 0.7266 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3776 -0.9962 -1.7281 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0001 0.4082 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 3.0420 -0.3215 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6882 1.0950 -1.5495 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1374 0.4928 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 -4.0117 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -4.2508 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 -3.2848 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 12 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 17 2 0 0 0 0
8 19 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
18 19 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
M CHG 2 5 -1 9 1
M ISO 4 22 2 23 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
[2,3,4,5-tetradeuterio-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
4.2 InChl
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)/i2D,3D,4D,5D
4.3 InChlKey
YQNQNVDNTFHQSW-QFFDRWTDSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)NC2=NC=C(S2)[N+](=O)[O-])OC(=O)C)[2H])[2H]
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
