3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-2.3474 -1.2588 -0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 -0.7518 0.1341 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -2.1590 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 -1.7532 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 0.2003 0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.0616 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 -0.9593 -1.5271 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 -0.2165 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 1.1041 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 1.9091 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 -0.1821 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1053 1.2075 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -0.7806 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 1.9911 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4494 0.0177 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 1.4031 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 2.2901 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -0.7599 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -0.0655 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5190 0.9337 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5405 1.6844 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 2.8477 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 2.1737 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 -1.8637 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 3.0745 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 2.3489 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 1.9968 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 3.3180 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 -0.3694 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 -1.9146 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulfonamide
4.2 InChl
InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)
4.3 InChlKey
FNQQBFNIYODEMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1S(=O)(=O)N)S(=O)(=O)CCC2
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
