3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-6.3175 -1.8758 0.5258 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 1.7937 0.2989 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 -2.1507 -0.1456 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 2.7154 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9339 1.9660 1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -2.2234 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -0.0352 -2.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 1.5205 -0.5207 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0329 -0.0570 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.2569 1.6025 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 0.3236 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 0.1710 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 -0.8141 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -0.9167 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 0.1433 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 2.6994 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 0.0148 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7667 -1.1754 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4379 -0.2071 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 -0.2941 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 -0.4422 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 -0.4012 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 -0.4977 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0994 0.9246 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 3.6257 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7359 2.6434 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 2.7525 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 0.0029 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 -2.2218 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 -0.2589 -1.8078 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1316 -0.5143 -1.6297 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7714 -0.4389 2.6400 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2211 -0.6127 0.6100 H 1 0 0 0 0 0 0 0 0 0 0 0
1 18 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 11 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 17 2 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 28 1 0 0 0 0
10 19 1 0 0 0 0
10 22 2 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
M ISO 4 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(3,4,5,6-tetradeuteriopyridin-2-yl)thieno[2,3-e]thiazine-3-carboxamide
4.2 InChl
InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)/i2D,3D,4D,5D
4.3 InChlKey
WLHQHAUOOXYABV-QFFDRWTDSA-N
4.4 Canonical SMILES
CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3
4.5 lsomeric SMILES
[2H]C1=C(C(=NC(=C1[2H])NC(=O)C2=C(C3=C(C=C(S3)Cl)S(=O)(=O)N2C)O)[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
