3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-2.8351 1.9631 2.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1324 -2.7811 2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 -0.5526 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 -3.5055 -2.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7667 -0.5627 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 0.4556 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 1.1990 -1.2718 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 1.3787 0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 0.0589 -0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8865 -0.8926 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 -0.5375 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 2.3908 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 1.6653 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 2.6546 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -0.4820 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -2.1768 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 -1.3554 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 -1.4579 2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 3.3741 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 3.8644 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 -2.6395 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 -3.0502 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -0.8994 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 4.5799 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 4.8226 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 -1.2483 2.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 -0.0763 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 -2.5247 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 1.2927 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 -0.9603 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -3.4233 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 1.7777 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 -0.4753 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 0.8936 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -4.7978 -2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 2.2544 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 -2.4291 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6528 0.6517 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8622 1.5512 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9220 -0.4492 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 1.0483 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9576 -1.0971 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3149 -0.0202 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 0.5120 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2751 -2.5105 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 3.2021 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9100 4.0801 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 -4.0312 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 -0.0298 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -1.6669 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 5.3274 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 5.7604 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -0.2981 2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 -2.7599 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -4.4961 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 2.8449 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 -1.2082 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 3.2781 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 2.0076 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 2.2461 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -2.9288 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -2.8797 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 -2.6373 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 -5.3524 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 -4.7395 -3.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8628 -5.3589 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 2.3883 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7462 2.2786 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9760 2.0772 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7596 0.9547 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 35 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 34 1 0 0 0 0
8 38 1 0 0 0 0
8 67 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 18 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
14 20 2 0 0 0 0
15 17 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 21 2 0 0 0 0
17 23 1 0 0 0 0
18 26 2 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 36 1 0 0 0 0
30 33 2 0 0 0 0
30 37 1 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide
4.2 InChl
InChI=1S/C31H31N3O5/c1-19-14-24(32-21(3)35)15-20(2)29(19)39-18-23-16-22(11-12-28(23)37-4)30-33-27-10-6-5-9-26(27)31(36)34(30)17-25-8-7-13-38-25/h5-16,30,33H,17-18H2,1-4H3,(H,32,35)
4.3 InChlKey
BFTSWGYWHRJVNI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)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
