3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.4130 -1.0887 -1.0423 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 -2.4639 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 -0.7170 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 -0.3591 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 -0.2936 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 -1.0409 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 1.0856 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 -0.3572 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 0.3138 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 0.7525 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 0.3282 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -0.4088 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 1.7178 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 0.9705 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -2.5194 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 1.9182 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -1.0062 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 1.5220 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 1.6462 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 0.4286 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 0.5026 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 -0.9845 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 2.7934 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -2.9272 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 -3.0360 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 -2.7921 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 2.0755 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 1.5454 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 2.9220 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1213 -0.5135 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -2.0720 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 -0.9355 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6458 0.8538 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 2.2642 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0677 2.0557 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 1.9524 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8394 2.5329 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 0.9804 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 11 2 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 19 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 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrole
4.2 InChl
InChI=1S/C15H19NO2S/c1-10-6-12(3)15(13(4)7-10)19(17,18)16-9-11(2)8-14(16)5/h6-9H,1-5H3
4.3 InChlKey
AFZWZVLPIMHLSE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=C(C=C2C)C)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
