3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.5200 2.2865 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -0.2061 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1607 1.6441 -0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 3.0592 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 0.0602 1.5770 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -2.8661 -0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 -0.9076 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -3.0016 -0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 -3.1311 -0.8962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 1.9723 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5026 2.3678 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 2.2883 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 2.7397 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 0.5009 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -1.3133 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -2.0913 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 -2.1080 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -2.2281 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -4.2831 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6287 -0.9967 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 -0.2935 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 -2.3556 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -0.3441 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5603 1.0688 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 1.0180 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 1.7249 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9043 1.6861 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 3.7091 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 2.5083 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 1.7520 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 3.4068 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3127 2.9019 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 1.2491 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 3.8323 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 2.3322 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 -1.3180 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 -1.7892 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 -1.6551 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -3.1203 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 0.7347 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 -1.0959 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 -2.5589 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -4.6382 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -4.5017 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -4.8673 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 -0.8693 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 1.5774 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 -4.1073 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4942 -2.9220 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1445 0.6729 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 2.2178 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8380 2.2232 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9249 3.6832 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 4.7631 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 3.3149 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 22 2 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide
4.2 InChl
InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)
4.3 InChlKey
WNMJYKCGWZFFKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)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
