3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.5247 -2.1056 1.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 -4.1906 0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 3.8685 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 1.2115 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3618 -0.5681 2.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 -0.1234 0.4060 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -0.1827 -2.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6950 -1.1389 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 0.6508 -0.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7200 1.5085 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 0.6117 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7156 -1.5011 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 -1.4710 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 -2.1675 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 0.9081 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 2.8968 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7808 0.5697 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 1.6960 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 -3.5016 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -2.2060 -3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 3.0842 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 3.6846 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 -4.1802 -2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -3.5344 -3.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 1.0365 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 -0.4543 2.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6348 1.5547 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6484 -0.4934 3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9956 1.5156 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5025 0.4915 2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 0.6315 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 5.2778 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6362 0.7613 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 -0.0881 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8938 0.1713 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 -0.6781 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4374 -0.5483 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5524 -1.1177 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8268 -1.8795 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 1.3097 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3222 0.2621 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 0.1807 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 1.6479 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -0.1702 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 3.3781 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 -1.7179 -4.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 4.7551 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -5.2142 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 -4.0627 -4.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 -0.0314 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 1.4860 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 -1.2269 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 2.3624 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0429 -1.2904 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6604 2.2834 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -3.5893 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5619 0.4613 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 5.7444 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 5.5592 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 5.6652 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 1.3212 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -0.2270 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3854 0.3150 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1364 -1.2357 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0215 -1.6465 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3697 -1.4150 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5932 -2.9177 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4590 -1.8656 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 1 0 0 0 0
2 56 1 0 0 0 0
3 21 1 0 0 0 0
3 32 1 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 38 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 41 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
8 65 1 0 0 0 0
9 10 1 0 0 0 0
9 40 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 22 2 0 0 0 0
16 45 1 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
38 39 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[5-(3-benzyl-5-hydroxy-4-oxo-1,2-dihydroquinazolin-2-yl)-2-methoxyphenyl]methoxy]phenyl]acetamide
4.2 InChl
InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)
4.3 InChlKey
JRVXFGNCHKHBPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=C(C(=CC=C4)O)C(=O)N3CC5=CC=CC=C5)OC
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
