3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
2.1546 -2.2213 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 0.0612 1.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 -1.4483 -0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 0.9213 0.5197 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -1.1699 1.8151 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 1.4623 -1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4984 0.0429 1.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3000 0.5096 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 2.2285 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -0.8166 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8240 -0.3517 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -1.6179 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 2.5353 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 0.0410 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 -1.1111 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 3.1532 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -1.2826 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 -2.8798 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 3.8169 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -1.4793 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 -0.3271 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 -2.5453 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9460 -3.3418 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 4.4243 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 -1.0873 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 4.7519 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 -2.5799 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 1.3111 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7951 -0.9998 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 0.6352 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -1.7779 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 0.6321 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -1.3922 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 2.9041 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 -0.6717 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -3.5172 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 4.0826 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3077 -2.9062 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -4.3239 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 5.1699 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 5.7476 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 -1.6980 -2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 -3.2246 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 -3.1674 -3.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 1.2972 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8485 1.4787 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2406 2.1271 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 -0.0694 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 -1.7803 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 -0.8118 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 24 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
19 26 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
21 25 2 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3,4,5-trimethoxyphenyl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
4.2 InChl
InChI=1S/C23H21N3O3/c1-27-19-12-14(13-20(28-2)21(19)29-3)22-24-16-9-5-4-8-15(16)23-25-17-10-6-7-11-18(17)26(22)23/h4-13,22,24H,1-3H3
4.3 InChlKey
KXCNIFMAXYQPCY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2NC3=CC=CC=C3C4=NC5=CC=CC=C5N24
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
