3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
1.6061 -1.4475 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 -4.3043 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0969 1.2664 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 3.0627 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 3.5405 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 -0.6122 -1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 0.2848 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 -2.4062 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -2.2208 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -3.8176 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 -4.0282 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 -2.6118 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 -4.2021 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 -0.5434 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 0.8203 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -1.0266 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 1.7054 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 -0.1403 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7733 1.2274 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 3.0599 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 2.6021 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 2.3953 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 0.5603 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 1.1751 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1155 1.1015 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 2.9634 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 2.3281 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 -0.7320 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 -2.2511 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 -1.1749 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 -2.8333 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 -4.5373 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 -3.8964 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 -4.7557 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 -2.5282 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 -1.9050 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 -5.2415 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -3.5971 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 -4.1822 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -2.0911 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0323 -0.5127 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6141 1.9168 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 3.8192 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 4.0586 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 0.7206 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 3.9130 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 2.7775 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -1.2708 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -1.5795 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 44 1 0 0 0 0
5 20 1 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
6 48 1 0 0 0 0
7 25 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(3H-benzimidazol-5-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol
4.2 InChl
InChI=1S/C21H21N5O2/c27-15-5-7-16(8-6-15)28-19-3-1-2-13-11-22-21(26-20(13)19)25-14-4-9-17-18(10-14)24-12-23-17/h1-4,9-12,15-16,27H,5-8H2,(H,23,24)(H,22,25,26)
4.3 InChlKey
FYWRWBSYRGSWIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1O)OC2=CC=CC3=CN=C(N=C32)NC4=CC5=C(C=C4)N=CN5
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
