3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
0.4509 2.9150 3.5300 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7849 -2.4326 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 1.2373 -2.6548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 -2.3222 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 -2.8508 1.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4998 -3.0769 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 2.9917 -0.2030 N 0 0 3 0 0 0 0 0 0 0 0 0
4.0254 0.1509 -1.4033 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 0.2973 0.9699 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 3.5477 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 2.6979 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 1.4389 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -3.7072 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 2.2379 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 1.0955 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 1.7258 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 2.3622 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 0.9413 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 1.5648 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 3.7880 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 -0.1311 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2274 -3.7552 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3601 -3.8403 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 -4.7974 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 1.2364 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 0.9542 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 -0.7961 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -0.0245 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -0.3068 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 -2.1111 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7636 -0.9908 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6825 -0.3702 -2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 4.0314 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 -3.2857 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 4.2335 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -4.6488 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 3.7220 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 4.5468 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 2.5109 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 1.3015 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4942 4.7589 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 3.3050 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 -3.9044 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7964 -2.8297 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9400 -4.5884 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -3.7566 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0998 -3.0314 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8928 -4.7968 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 -4.6092 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -4.9027 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 -5.7773 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 1.8132 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 1.2845 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0716 -0.3878 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4194 -0.8929 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 -0.8533 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2983 -0.7232 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 -1.4468 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 -0.1928 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6473 0.1327 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6822 4.4119 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 -4.7140 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4673 -5.4013 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 -4.8465 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 18 2 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 30 2 0 0 0 0
6 34 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
19 40 1 0 0 0 0
20 33 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 31 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 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 3 0 0 0 0
34 36 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[2-(acetyloxymethyl)-7-chloro-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
4.2 InChl
InChI=1S/C27H28ClN3O5/c1-7-12-31(20-10-8-18(9-11-20)26(34)36-27(3,4)5)15-19-13-21-23(14-22(19)28)29-24(16-35-17(2)32)30(6)25(21)33/h1,8-11,13-14H,12,15-16H2,2-6H3
4.3 InChlKey
OQGQBNQJMQSAFM-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)OC(C)(C)C)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
