3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-4.4148 -2.6876 -0.0944 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 1.6341 0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 0.4516 0.1717 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4027 1.9203 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 2.6745 -0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8111 0.1548 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -0.0207 1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 0.7730 -0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -1.4334 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8859 2.1366 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -0.5645 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1373 0.3905 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 -1.1954 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -0.9657 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4658 0.8178 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -0.6269 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 -1.8895 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 -0.1236 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 -1.4766 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7109 0.4932 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 -1.2194 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 1.0207 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 -0.6920 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 0.4281 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 -0.4401 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -2.2809 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -1.0812 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 0.8278 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -2.4367 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 1.8834 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 -2.9510 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 0.9632 -1.7836 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3931 -2.0909 1.2555 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3486 1.8924 -0.9665 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5315 -1.1530 2.0596 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5138 0.8387 0.9537 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0692 2.5895 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 2.7113 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
M ISO 5 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-1,1-dioxo-3-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
4.2 InChl
InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)/i1D,2D,3D,4D,5D
4.3 InChlKey
BWSSMIJUDVUASQ-RALIUCGRSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl)[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
