3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-0.3889 1.9255 0.1946 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 1.3209 -0.5162 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 -0.3085 -0.5869 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 2.9342 1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 2.2517 -1.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9439 0.1526 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3738 1.0559 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4557 -1.2564 0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 0.9007 0.8160 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7950 -1.9838 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9251 -0.9960 -2.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 -1.0622 1.4093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2073 -0.0280 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -0.4354 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9835 0.8261 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 1.5566 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 -1.0111 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 1.5333 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 -0.1665 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 -2.6169 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 0.1085 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 -3.5491 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2422 -1.1520 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 -1.6318 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 0.5923 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 -0.4795 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 1.0597 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 2.5903 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1246 -2.7018 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 -1.9963 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 2.0541 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3469 2.0847 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -1.9016 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 -3.1839 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 -0.4142 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -0.4407 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 -3.0137 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 -4.3607 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 -3.9992 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5700 -0.4141 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6340 -1.9785 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9041 -1.0578 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7543 -1.7377 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3270 -1.6613 -2.5535 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 9 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 7 2 0 0 0 0
3 8 2 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 29 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
4.2 InChl
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m1/s1
4.3 InChlKey
HCRKCZRJWPKOAR-SNVBAGLBSA-N
4.4 Canonical SMILES
CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
4.5 lsomeric SMILES
CCN[C@@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
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
