3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-5.7145 -1.1446 -1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4960 0.7234 1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 2.4845 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7137 0.0747 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 -0.6704 -0.2587 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 -0.4868 -0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 0.3745 -0.2843 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -1.9737 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -3.2756 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 0.6027 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -1.8496 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 0.6448 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -1.7002 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 -0.7610 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 -0.4483 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 0.2945 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 0.4630 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -0.9170 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3526 -2.0186 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 1.4193 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5840 -0.9888 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1157 1.1356 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 1.3562 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 0.1509 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4029 1.8677 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3882 1.5834 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9646 2.7483 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2386 0.3112 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 0.7255 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 1.4524 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -1.9753 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 -2.7604 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9621 0.5900 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 1.5828 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 -1.6387 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6870 -2.5707 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 2.3720 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0899 -1.9189 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6920 1.1098 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -3.2975 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -4.0442 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2440 2.5212 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1672 1.8954 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6147 1.9385 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 3.6758 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1240 2.8762 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8557 -0.4314 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9854 1.3203 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3272 0.2208 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 19 2 0 0 0 0
9 19 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 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-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
4.2 InChl
InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
4.3 InChlKey
IENZQIKPVFGBNW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)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
