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
1.2375 -2.0401 0.3036 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -1.3066 0.4406 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 0.4193 0.1136 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 -2.9855 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -2.4163 1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3824 -0.5099 1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1753 1.8532 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 1.9697 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 -0.0776 -1.3544 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -1.0327 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3805 1.0515 -0.8087 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4687 -0.0075 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 0.4367 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 -0.8490 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -1.9325 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 1.0585 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 0.2252 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 2.5894 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 3.5541 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9065 -0.5074 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 1.6271 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -0.5657 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 0.4450 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 -2.6678 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -2.4824 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8157 -1.3421 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 2.6948 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 2.0681 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 1.8624 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 3.1280 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7425 4.3586 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 3.0422 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4419 4.0135 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 0.5131 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 -1.0809 -1.5745 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 17 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 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
4.2 InChl
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
4.3 InChlKey
IAVUPMFITXYVAF-XPUUQOCRSA-N
4.4 Canonical SMILES
CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
4.5 lsomeric SMILES
CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
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
