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
3.8300 -3.0929 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3559 2.3805 -1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 -1.4585 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 -1.6429 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 0.1629 1.7903 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 2.1099 1.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 3.8453 -0.7128 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 2.7415 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 1.3712 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 3.7626 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 2.7008 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2544 0.3852 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -0.8738 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 1.0754 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -2.3061 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 -2.2055 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 -1.1923 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 -0.2063 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.6997 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 -1.9255 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 3.3780 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -1.5629 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 -0.3573 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1224 0.2908 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 -3.5952 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -4.3422 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4209 1.5609 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -4.5250 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 -0.2732 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 2.2406 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2950 1.6866 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9896 0.4283 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.3810 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1107 1.7578 -2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9108 4.7459 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0864 3.4305 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3571 3.9203 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6321 3.7087 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 2.2442 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 2.1267 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 0.6237 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2100 1.8035 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 -2.1832 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5652 -0.4368 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 -0.4797 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 -0.4620 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 -2.2473 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -4.1654 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 -5.4244 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1173 -4.2050 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -4.4482 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 -5.5855 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 -1.2496 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 3.2273 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5495 -0.0606 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 1.8289 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5872 0.8347 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9145 2.4488 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5048 1.5997 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 31 1 0 0 0 0
2 34 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 23 2 0 0 0 0
5 33 1 0 0 0 0
6 27 1 0 0 0 0
6 33 2 0 0 0 0
7 21 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 2 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 22 2 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-cyanopropan-2-yl)-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide
4.2 InChl
InChI=1S/C27H25N5O2/c1-17-8-9-20(31-26(33)18-6-5-7-19(12-18)27(2,3)15-28)13-23(17)32-25-22-11-10-21(34-4)14-24(22)29-16-30-25/h5-14,16H,1-4H3,(H,31,33)(H,29,30,32)
4.3 InChlKey
NGWQZRWVYYFTHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=NC=NC4=C3C=CC(=C4)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
