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
3.8932 -3.5202 -0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 -3.2214 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 0.2605 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5309 -0.9484 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5384 -0.3025 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 2.3774 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9214 1.3910 1.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 0.6341 -1.1851 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 3.6631 1.6877 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 0.0346 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 1.1705 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 1.1756 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6659 0.1997 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 -1.2157 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4489 0.9021 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -0.9146 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 -2.3124 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 -2.1614 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 0.9061 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 1.4528 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 2.4151 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 1.1834 -3.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 1.4568 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 0.3367 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7716 0.1199 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 0.3736 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 -0.3383 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 4.8399 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5076 -0.2890 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7260 0.1691 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9212 -0.5428 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 -3.5861 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 -4.0145 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9339 -0.5013 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9402 -1.1935 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5287 -1.2906 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 0.6951 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 -0.8149 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 1.6677 -2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 1.1899 -3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0201 1.6725 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 0.7086 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 3.7008 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7679 0.7357 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 -0.5859 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 4.7071 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 5.1101 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 5.6816 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1633 0.3741 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4890 -0.9084 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -4.6192 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 -2.9548 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 -3.3692 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3036 -4.8219 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 -3.4117 2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 -4.4555 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2654 -1.5422 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4740 -0.2695 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1581 -1.9699 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 32 1 0 0 0 0
2 18 1 0 0 0 0
2 33 1 0 0 0 0
3 24 2 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 34 2 0 0 0 0
6 11 2 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 21 2 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
8 42 1 0 0 0 0
9 21 1 0 0 0 0
9 28 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
27 31 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
4.2 InChl
InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)
4.3 InChlKey
BBTFKAOFCSOZMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC2=CC(=C(C=C2C(=N1)C3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C(=O)OC)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
