3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.5678 -3.0133 0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 4.3654 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -0.7407 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 -1.7000 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3787 -0.9064 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 0.5716 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 0.7180 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -0.5235 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -0.4708 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5605 -0.3154 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 -0.3696 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 -1.8734 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 -1.6685 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 -1.6078 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 1.7260 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 1.9915 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -0.4114 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 -0.4798 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 -0.3608 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 -0.4291 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 3.1276 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 2.9954 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1187 0.9466 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -1.5718 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 0.0323 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -0.2729 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8524 -1.6823 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 -2.7107 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -1.1857 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9953 -1.5895 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 -2.6584 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 -1.1003 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 1.7294 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 2.1135 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3985 -0.4038 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 -0.5257 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 -0.3146 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 -0.4370 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 3.8776 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9057 0.9578 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2055 1.0021 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 1.8516 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9995 -1.6608 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8385 -2.4786 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2967 -1.5419 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 4.2708 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 46 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
11 19 2 0 0 0 0
11 20 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 22 2 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 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 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
4.2 InChl
InChI=1S/C20H22N2O2/c1-12(2)14-5-7-15(8-6-14)19-17-11-16(23)9-10-18(17)22(13(3)4)20(24)21-19/h5-13,23H,1-4H3
4.3 InChlKey
OFKNILXLOVIKRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)O)C(C)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
