3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
2.5171 3.7059 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 2.3917 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 0.7681 -0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 -3.8722 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 0.0128 0.7859 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -1.9288 0.4023 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -1.8071 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -4.7042 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -4.9763 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 -6.0749 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 -0.7253 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 -1.1288 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 0.1259 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 0.0547 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7321 1.2719 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9573 1.8645 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 -0.5858 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -2.4652 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 3.0946 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 2.1775 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 0.2100 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 -0.4670 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 1.6116 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 0.2958 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 2.3490 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 1.6900 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 4.3004 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 2.8114 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -4.6161 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 -4.5670 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 -5.0210 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -6.8632 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -6.4030 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 -1.6254 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -1.8708 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -1.6201 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 0.5341 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 -0.5152 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 0.7159 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8648 -0.3435 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 1.7765 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 1.9776 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 1.5642 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -4.2570 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 0.9477 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 3.6119 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 3.8298 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 2.8877 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 2.5669 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9681 1.2850 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 2.9342 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 2.0984 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7066 -0.2033 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 5.3836 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 4.1144 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 4.0002 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 3.3632 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 1.9448 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 3.4727 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 45 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 18 2 0 0 0 0
7 22 1 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 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 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 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-cyclopropyl-6,7-dimethoxy-4-N-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine
4.2 InChl
InChI=1S/C21H31N5O2/c1-13(2)26-9-7-15(8-10-26)22-20-16-11-18(27-3)19(28-4)12-17(16)24-21(25-20)23-14-5-6-14/h11-15H,5-10H2,1-4H3,(H2,22,23,24,25)
4.3 InChlKey
AMAQJTHMSLYMFT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OC)NC4CC4
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
