3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
2.6171 1.1105 0.1198 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 0.1082 0.0650 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 1.2609 1.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 2.1916 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5274 0.6315 1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 0.7848 -1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.3530 -0.2573 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.6371 -1.5355 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 0.6689 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 -1.8081 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 -0.6525 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 -1.6009 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -0.2418 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 -0.2628 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 -0.1131 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -0.0271 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6855 -0.1556 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 -0.0059 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 1.4818 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 0.6246 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -2.4598 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 -1.5490 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 -1.9286 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 -2.7383 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 -0.5717 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7088 -0.8736 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 -0.3610 1.9819 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0706 -0.0969 -2.3179 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -0.1802 2.1148 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3718 0.0870 -2.1926 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -1.9688 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -1.8627 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
M ISO 4 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,5,6-tetradeuterio-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)/i3D,4D,5D,6D
4.3 InChlKey
HMHVCUVYZFYAJI-LNFUJOGGSA-N
4.4 Canonical SMILES
C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)S(=O)(=O)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N2CCCCS2(=O)=O)[2H])[2H])S(=O)(=O)N)[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
