3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.8611 1.6046 0.4037 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 1.7411 0.9092 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 0.2577 -0.0950 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 2.1943 1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 2.4327 -0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 -0.2107 -1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 -0.6535 1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -2.2783 0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 1.6082 0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3688 0.6828 0.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0382 0.3147 -0.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1371 -1.2391 -0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1085 -0.2163 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -0.5639 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 1.0317 -0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0595 -0.0272 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 0.9333 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 -3.2639 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -4.3484 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 0.1157 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -0.2826 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 -1.7167 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -1.3301 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3526 0.0499 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 1.7977 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 -0.6076 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 0.1548 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 1.5682 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7735 1.5553 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 -2.7448 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -2.7969 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -3.7393 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 2.0105 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 2.3086 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -4.8830 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -3.9257 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -5.0784 1.0778 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 11 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 16 2 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
4.2 InChl
InChI=1S/C10H18N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8-10,12H,3-4H2,1-2H3,(H2,11,15,16)
4.3 InChlKey
SGTTVZPWMKGBNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1CC(S(=O)(=O)C2C1=CC(S2)S(=O)(=O)N)C
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
