3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-2.7135 -1.0273 -2.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 -0.3834 0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 2.5636 2.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 0.5151 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 -0.3317 1.4692 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 3.9764 -1.8704 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 0.7931 0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5837 1.2632 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 1.6674 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 -1.6256 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 -0.7721 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9323 -1.8917 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 0.4222 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 2.5357 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 0.8537 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 2.1677 -1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3779 -2.7077 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 -3.2087 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 2.1262 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 2.9672 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -0.0593 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 -4.0206 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 -4.2701 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 1.3447 -2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 3.4639 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 -1.2479 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 1.8360 -2.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -2.6221 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 -0.7533 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 3.1469 -2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 3.8777 3.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 -3.5019 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -1.6330 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 -3.1713 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 0.7146 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 -3.0073 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 1.5924 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -0.1835 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 2.4499 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 1.3804 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 -0.5692 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 3.2017 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 -2.5332 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -3.4274 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1805 3.9675 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 0.3866 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -0.9683 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 -4.8463 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -5.2909 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 0.3271 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 4.1554 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 1.2134 -3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 3.5774 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 4.0595 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 3.9603 4.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 4.6392 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -4.5752 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5309 -1.2628 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -4.1958 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 -2.5774 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -3.1844 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 0.9629 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 1.0563 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 1.2784 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1055 -3.6923 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 38 1 0 0 0 0
6 25 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 37 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 20 2 0 0 0 0
14 42 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 24 1 0 0 0 0
16 25 2 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
30 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 36 2 0 0 0 0
32 57 1 0 0 0 0
33 36 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-4-one
4.2 InChl
InChI=1S/C30H29N3O3/c1-20-8-6-9-21(2)28(20)36-19-24-16-23(13-14-27(24)35-3)29-32-26-12-5-4-11-25(26)30(34)33(29)18-22-10-7-15-31-17-22/h4-17,29,32H,18-19H2,1-3H3
4.3 InChlKey
ODFGSMOTQLYMHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CN=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
