3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 1 0 0 0 0 0999 V2000
1.7441 0.7339 1.3081 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6864 -0.4019 -0.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -0.3697 1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 2.7403 -0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 1.6767 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -0.6541 0.7930 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -0.3418 0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4634 0.1670 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 -0.4122 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 -0.3553 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 0.5124 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 0.4048 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 -0.7265 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 1.7191 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8306 0.2999 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -1.9685 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4554 -0.9462 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 -2.0780 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 -1.3739 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 1.2624 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5496 -0.1470 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 -1.4454 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 0.1902 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 2.5426 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 1.1707 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -2.8611 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -1.0360 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 -3.0475 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 14 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-oxooxolan-3-yl)sulfanyl-3H-quinazolin-4-one
4.2 InChl
InChI=1S/C12H10N2O3S/c15-10-7-3-1-2-4-8(7)13-12(14-10)18-9-5-6-17-11(9)16/h1-4,9H,5-6H2,(H,13,14,15)
4.3 InChlKey
DICBSOIWEMJUEY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC(=O)C1SC2=NC3=CC=CC=C3C(=O)N2
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
