3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
2.5651 0.3384 0.4874 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -3.2702 -0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 0.5046 2.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 -1.5328 -1.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0557 1.6608 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 0.0145 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 -0.5732 0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 0.6635 -1.7828 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 -1.1386 0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -2.0586 -0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -1.8238 0.7577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9476 -2.9721 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 -2.5005 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 -4.0781 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 -2.1787 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5167 0.5295 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 -0.5541 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 1.7880 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 1.8162 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 2.9451 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 2.9979 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 -1.1099 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5482 4.1254 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 4.1519 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 -1.6180 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 -0.3445 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 -2.5322 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 0.4083 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2030 2.5145 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8051 3.8267 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8046 -1.6786 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 -3.4389 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 -1.8588 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 -3.3574 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 -1.9524 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 -4.9175 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 -4.4703 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 -3.7090 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 0.7245 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 -0.2867 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 2.9481 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 3.0316 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 5.0253 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0793 5.0720 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5412 -2.7534 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -3.4824 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 -2.0905 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9822 2.0286 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 2.6936 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 4.3128 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4078 3.6586 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6603 4.5049 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 40 1 0 0 0 0
10 22 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
4.2 InChl
InChI=1S/C20H22N4O5S/c1-5-29-18(27)15-11(4)21-19(30-15)23-16(25)14(10(2)3)24-17(26)12-8-6-7-9-13(12)22-20(24)28/h6-10,14H,5H2,1-4H3,(H,22,28)(H,21,23,25)/t14-/m0/s1
4.3 InChlKey
CTQQKICGMSZCJL-AWEZNQCLSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N=C(S1)NC(=O)C(C(C)C)N2C(=O)C3=CC=CC=C3NC2=O)C
4.5 lsomeric SMILES
CCOC(=O)C1=C(N=C(S1)NC(=O)[C@H](C(C)C)N2C(=O)C3=CC=CC=C3NC2=O)C
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
