3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-0.0959 -0.1053 2.1404 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 0.6925 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0327 -1.0395 2.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 0.7378 2.9662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 0.8905 1.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 1.7612 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 0.1725 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 -0.9937 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 1.6118 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 0.0778 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 2.7377 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 -0.4633 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -0.4846 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 -2.1871 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 2.4153 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 -0.6596 -1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 3.5462 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 -1.1935 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -2.3888 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 3.3825 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -1.2948 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 -1.1866 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -2.8891 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -3.1398 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6055 2.9203 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 -0.3653 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 0.4411 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 -2.5959 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 2.2975 -2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -0.7374 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 4.3090 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 -1.6771 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3507 4.0125 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4171 -1.8638 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 -0.7869 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -3.8236 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -4.2184 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -2.8171 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 -2.9751 -1.4114 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 5 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
13 22 1 0 0 0 0
13 27 1 0 0 0 0
14 23 2 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(4-methylphenyl)sulfonylphenoxazine
4.2 InChl
InChI=1S/C19H15NO3S/c1-14-10-12-15(13-11-14)24(21,22)20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2-13H,1H3
4.3 InChlKey
DHZNMEIBMACSFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3OC4=CC=CC=C42
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
