3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-7.6266 0.4467 1.7973 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 -2.2844 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2695 0.1040 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 -1.2365 -1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7649 0.4631 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9953 -0.0641 -1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 1.0122 -1.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1350 2.2425 0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 1.7948 -0.8429 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3029 0.8896 0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6714 -1.0236 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 -0.1233 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 1.0876 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 1.0862 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 -0.1855 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3226 -1.2552 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 1.1466 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 2.1517 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -1.1791 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0328 0.0194 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 1.0760 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 1.9101 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 0.7862 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4323 0.0384 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8578 -3.4707 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3674 -0.1954 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 -1.5623 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5517 -0.9036 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3634 -2.7714 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 2.0131 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 0.2364 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 -2.1627 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2979 3.0285 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 2.0784 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 2.2390 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 1.8705 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 2.8729 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3337 1.6552 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6233 -4.2474 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6748 -3.3423 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 -3.8289 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4138 -0.0918 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0472 -1.2234 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7641 0.5050 3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5051 -1.1394 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7860 -2.5033 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5383 -3.4715 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1345 -3.2923 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 23 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 18 2 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 35 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 38 1 0 0 0 0
11 24 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 21 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C18H19N5O5S/c1-10-8-29-18(21-10)22-15(24)6-19-16(25)7-23-9-20-12-5-14(28-3)13(27-2)4-11(12)17(23)26/h4-5,8-9H,6-7H2,1-3H3,(H,19,25)(H,21,22,24)
4.3 InChlKey
ZDTXCTHJOCRGBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CSC(=N1)NC(=O)CNC(=O)CN2C=NC3=CC(=C(C=C3C2=O)OC)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
