3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-3.8078 1.1912 1.1375 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5249 -0.2198 0.7860 S 0 0 1 0 0 0 0 0 0 0 0 0
1.1319 -0.4860 -2.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7726 0.5866 2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -2.5161 1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 -0.6167 -1.4673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.2129 -0.8682 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 2.0485 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 0.1907 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 -0.2922 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 1.0185 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 0.7137 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 0.2417 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -0.7135 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 1.9622 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -1.6378 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 0.0189 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 1.3925 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 0.7675 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 -0.6006 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 1.5551 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 -1.1813 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4025 -1.9556 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5829 0.9744 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5064 -0.3939 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 -3.2609 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 -1.4896 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 2.6225 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -1.1696 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 -2.3885 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6527 -2.1102 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 2.4703 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 0.9574 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -1.1731 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7977 2.6222 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3608 -2.2555 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 -2.0744 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1937 -2.5833 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3094 1.5873 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 -0.8405 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 -4.3020 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7236 -3.2520 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 -2.9270 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 4 2 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 25 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-[(3-methoxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
4.2 InChl
InChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3
4.3 InChlKey
MORBXZMIXGYQDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)OC)SC(=C2)S(=O)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
