3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-4.0952 -0.6936 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -1.4613 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5371 -1.9543 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 0.6928 -0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 3.0327 0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0675 4.1451 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 1.7577 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 0.4882 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 1.8653 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 0.5263 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 2.9618 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 0.7222 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -0.7718 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 1.6737 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 2.8943 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -0.6657 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 -2.0803 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -1.9663 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -1.3360 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5137 -2.8562 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6810 -2.6526 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 -2.6264 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 4.1163 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0200 -2.1284 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -3.6834 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 -0.4046 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 1.1463 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 1.3456 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -0.1454 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 1.6937 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 3.8082 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 -2.4470 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 -0.9456 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 -3.9299 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5207 -3.4346 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 5.0728 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4908 -1.3880 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3020 -3.1272 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -3.3363 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 -3.9218 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1968 -4.6055 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5012 -2.0692 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 24 1 0 0 0 0
3 42 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
5 9 2 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol
4.2 InChl
InChI=1S/C19H17N3O3/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18/h2-8,11,23H,9-10H2,1H3,(H,20,21,22)
4.3 InChlKey
ROCFOIBAEVAOLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CO
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
