3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-3.1580 -2.6612 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9657 -2.8344 0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4389 -2.0517 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 1.4322 0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 -0.3797 1.1904 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 -1.9189 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 3.0715 -0.2939 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9584 2.4696 -0.9787 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 0.8419 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 1.1655 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 0.1893 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 2.0403 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 1.0706 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -0.0663 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 1.7655 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 0.7628 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8287 -1.7052 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 0.4138 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 0.7720 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 -0.9129 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 1.1816 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 1.4123 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 -0.5774 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7498 -1.2513 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 3.3443 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6884 0.2077 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3562 1.0800 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 -1.5296 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5721 -0.2513 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4494 -1.1363 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 -3.6503 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3251 -2.2945 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 1.7986 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 0.2334 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 1.6768 3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 -0.0005 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 -0.7829 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 2.1582 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3490 3.0401 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 1.9838 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6144 0.5249 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 0.4258 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 -0.9870 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 1.4503 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 1.2668 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 -2.8757 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 2.4538 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 -0.9044 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 -2.2861 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1601 4.3801 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6632 0.4971 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9966 1.8592 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3808 -0.5096 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -3.2683 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2980 -4.6620 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 -3.6926 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8639 -1.3799 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0516 -3.0503 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7746 -2.6735 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 28 1 0 0 0 0
2 31 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 15 2 0 0 0 0
7 25 1 0 0 0 0
8 21 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
23 28 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
29 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
4.2 InChl
InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)
4.3 InChlKey
GWXCGEJJQFHPPA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)CN4CC5=CC=CC=C5NC4=O)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
