3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.0581 -4.4569 -0.5049 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 1.7461 2.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 0.9204 -2.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 -2.1939 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 -2.2111 0.8025 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 1.1648 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 -0.3757 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 1.6765 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -0.9146 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 -0.2323 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 -0.7947 1.1604 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2151 1.1199 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 1.7675 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 1.6036 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 -0.0274 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2279 -2.8780 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 0.0938 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 0.5527 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 0.7993 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 1.2581 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 1.3816 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.7296 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 -0.8003 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 1.3992 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 2.7709 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 -0.7837 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2513 2.8618 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 1.5013 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 1.4183 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1634 1.2090 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5956 2.6957 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 1.2452 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 -2.6738 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 -2.7195 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 -0.3565 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 0.4652 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4429 1.7116 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7209 1.9340 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 1.4389 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
4.2 InChl
InChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)
4.3 InChlKey
RUOOPLOUUAYNPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)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
