3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-2.3681 -4.5061 1.0359 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 1.3519 -2.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0170 2.0901 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 1.7236 2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2849 3.4545 1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 -3.4562 -0.3732 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.1179 1.7139 -0.6974 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 0.0043 0.8360 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 1.5987 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7526 1.6000 0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 -3.3711 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -2.5004 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 -0.3866 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -1.2256 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 -0.8112 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 -2.3100 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -2.9345 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 0.9687 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -2.0936 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8921 1.1902 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -4.7757 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 -1.4903 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 -1.9907 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9863 2.0555 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 3.0630 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -0.0316 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -0.3510 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 -0.8515 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 1.1552 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 -5.0712 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 2.7471 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 2.6061 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1271 2.8319 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9363 3.3103 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 -5.3171 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4945 1.7713 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1368 2.7771 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2219 3.1603 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0843 2.3008 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 -4.3588 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3195 -2.9964 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -0.8880 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 -2.4313 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 -4.8211 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 -5.5626 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -1.7244 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -2.6126 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6161 3.0610 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 1.6022 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 3.7845 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 3.1274 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 3.3280 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 0.2746 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 -0.6216 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 1.0953 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 2.8981 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 3.6245 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2393 3.9771 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 -5.5342 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2578 1.1960 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7040 3.1878 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0088 3.3778 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4587 1.7445 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5388 3.6989 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0980 2.1488 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 2 0 0 0 0
3 24 1 0 0 0 0
3 33 1 0 0 0 0
4 29 2 0 0 0 0
5 33 2 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 15 1 0 0 0 0
8 20 2 0 0 0 0
9 29 1 0 0 0 0
9 31 1 0 0 0 0
9 55 1 0 0 0 0
10 36 1 0 0 0 0
10 39 2 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
21 30 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 28 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
30 35 3 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 36 2 0 0 0 0
33 37 1 0 0 0 0
34 38 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[7-chloro-3-methyl-4-oxo-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-2-yl]methyl acetate
4.2 InChl
InChI=1S/C29H26ClN5O4/c1-4-12-35(23-9-7-21(8-10-23)28(37)32-16-20-6-5-11-31-15-20)17-22-13-24-26(14-25(22)30)33-27(18-39-19(2)36)34(3)29(24)38/h1,5-11,13-15H,12,16-18H2,2-3H3,(H,32,37)
4.3 InChlKey
XPEUSHABIAJLCS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCC1=NC2=C(C=C(C(=C2)Cl)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C(=O)N1C
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
