3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
-4.1220 -2.1659 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 0.1209 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -2.5304 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -0.4078 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 -2.3963 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7770 -0.9381 -1.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 0.7369 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2780 0.5240 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 2.1261 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0132 -0.0640 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6085 -0.2455 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 0.3127 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4992 -0.3317 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4010 1.9133 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 2.7144 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6712 -1.6467 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0898 1.7391 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -1.5777 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 -1.7362 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 -2.2109 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -1.2467 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7891 3.0088 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7800 0.5283 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9304 -2.2418 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 -0.6882 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4435 -2.7838 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 -1.0048 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 -3.1005 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0250 -0.0927 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 2.3617 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0039 2.4899 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1000 -1.4793 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 3.7352 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 3.8632 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9668 -1.7715 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 4.4859 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9922 -1.1436 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3630 -1.1140 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3626 0.2620 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3798 2.3856 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3736 3.7949 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 0.7741 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 2.8416 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 2.8251 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 4.0697 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7522 1.6131 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -3.5219 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0165 -3.3254 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 0.2388 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -3.4888 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 -0.3083 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 -4.0426 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9243 -0.2021 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9322 0.5013 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0049 1.7906 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 2.0195 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0680 -1.9720 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 4.2200 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 4.4478 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8395 -2.5917 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1524 -2.2181 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8525 -1.1902 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4381 5.5552 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
2 42 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 47 1 0 0 0 0
4 12 2 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 19 2 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
6 53 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 23 2 0 0 0 0
12 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 24 2 0 0 0 0
17 30 2 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 29 1 0 0 0 0
23 46 1 0 0 0 0
24 32 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 36 2 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
4.2 InChl
InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)
4.3 InChlKey
KLRRGBHZCJLIEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)CNC)NC(=O)C2=CC=C(C=C2)NC3=NC4=CC=CC=C4C(=N3)C5=CC=CC=C5
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
