3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-5.2246 -1.6538 1.0898 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 2.9488 -2.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -0.6300 2.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -2.6339 -0.4720 N 0 0 3 0 0 0 0 0 0 0 0 0
-2.2471 4.2737 -0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 3.4053 1.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 -1.5307 0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2990 2.4025 0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -1.7673 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -0.4213 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0256 -2.2769 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 0.6507 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 1.9226 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 -0.2229 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 2.1372 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8911 -3.9137 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 1.0496 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 -2.1565 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 -2.0420 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 3.0745 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -1.5665 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 -1.8014 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 -1.6867 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 4.3922 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -1.1973 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0885 -5.0321 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 -1.2525 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2848 5.7768 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 0.0946 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 0.3069 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9229 1.1655 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 -5.9516 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3683 1.5656 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5125 2.5708 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 -2.2050 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -1.6654 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 0.4981 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 -3.9565 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 -4.0354 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 1.2067 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 -2.3266 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -2.1316 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -1.7151 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 -1.4832 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 5.0959 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9321 -2.0367 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 -1.3273 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 -2.0394 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 5.7614 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 6.4973 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3274 6.0956 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8584 -0.5007 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 1.0640 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 -6.7665 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5521 1.7541 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8134 3.5704 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 20 2 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
5 45 1 0 0 0 0
6 15 1 0 0 0 0
6 24 2 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
7 48 1 0 0 0 0
8 31 1 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
16 26 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
26 32 3 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 33 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
4.2 InChl
InChI=1S/C26H22BrN5O2/c1-3-11-32(16-20-12-22-24(13-23(20)27)30-17(2)31-26(22)34)21-8-6-19(7-9-21)25(33)29-15-18-5-4-10-28-14-18/h1,4-10,12-14H,11,15-16H2,2H3,(H,29,33)(H,30,31,34)
4.3 InChlKey
SHNBLWMBWXIKMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C(C(=C2)Br)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C(=O)N1
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
