3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-5.9985 -1.5732 -0.0013 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 2.6363 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 -1.4453 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 1.3634 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -1.4076 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 0.6371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -0.7344 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1951 0.6438 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 -0.7346 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 0.6469 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 -1.5362 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 1.4325 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 1.4107 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -1.9245 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9707 -1.9245 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 1.8148 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 1.8149 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 -0.7476 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -2.6987 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -2.6988 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 2.5766 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 2.5768 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -3.0859 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 2.9576 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 -2.4227 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -1.6316 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -1.6317 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 1.5266 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 1.5268 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3840 1.1318 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 -3.0001 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -3.0003 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 2.8730 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 2.8735 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -3.6887 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 3.5507 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 13 2 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
19 23 2 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 24 2 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-diphenyl-2-sulfanylidene-1H-pteridin-4-one
4.2 InChl
InChI=1S/C18H12N4OS/c23-17-15-16(21-18(24)22-17)20-14(12-9-5-2-6-10-12)13(19-15)11-7-3-1-4-8-11/h1-10H,(H2,20,21,22,23,24)
4.3 InChlKey
GSRTWXVBHGOUBU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC3=C(NC(=S)NC3=O)N=C2C4=CC=CC=C4
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
