3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-0.8376 -1.0566 0.8081 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -1.3610 0.2265 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7439 -0.4144 -0.4876 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 -2.2025 -0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 -1.1722 2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 3.1787 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 -0.7241 -0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 -1.7986 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 0.6545 -1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 0.2481 0.3524 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6268 -0.3513 0.9846 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 1.5896 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 0.2865 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 -0.3570 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 0.9793 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 1.9950 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -0.4915 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 1.1715 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 -0.0163 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 0.0739 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 -0.2317 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 1.5795 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 2.3504 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 -0.1247 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 1.3198 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 -0.4892 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 -1.5465 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 2.1318 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 0.0588 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9687 1.1082 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 0.5773 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 -1.0769 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8967 -0.8815 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2900 0.7841 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8426 -0.2481 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 8 2 0 0 0 0
3 9 2 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
6 16 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methoxypropyl)-1,1,4-trioxo-3H-thieno[3,2-e]thiazine-6-sulfonamide
4.2 InChl
InChI=1S/C10H14N2O6S3/c1-18-4-2-3-12-6-8(13)7-5-9(20(11,14)15)19-10(7)21(12,16)17/h5H,2-4,6H2,1H3,(H2,11,14,15)
4.3 InChlKey
VCKBAMGUANTCPO-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCCN1CC(=O)C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N
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
