3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.7196 2.3500 -1.3460 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.6401 0.4901 0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 1.5804 -1.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 0.9381 2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 -0.2366 -2.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 -4.5148 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -3.8110 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 2.8830 -0.3603 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.0952 0.7523 0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0203 -2.0362 -1.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -2.1625 1.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4470 0.3789 -0.2393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7644 2.9078 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5428 -1.0477 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 1.5830 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 2.3740 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7324 -0.2057 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 1.0361 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1299 -2.1680 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 0.8939 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 -0.9107 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 1.6333 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1715 1.3424 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 3.4118 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 1.8472 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 -0.3463 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 1.4181 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3191 0.6234 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -0.8048 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 -2.6581 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 -3.5545 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 -3.9864 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7835 1.0793 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 3.2315 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 3.6652 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5737 -1.2354 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 -1.1191 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 1.5739 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 -2.1433 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 -2.0199 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 0.5464 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 1.3105 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 3.7846 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 4.2573 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0275 2.6356 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 1.7666 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 -0.8701 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 0.9787 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5204 -2.4900 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 -4.7539 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3958 -3.9469 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1104 -4.2625 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2048 0.6640 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -5.4161 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 28 1 0 0 0 0
2 53 1 0 0 0 0
3 23 2 0 0 0 0
4 28 2 0 0 0 0
5 29 2 0 0 0 0
6 31 1 0 0 0 0
6 54 1 0 0 0 0
7 31 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 49 1 0 0 0 0
11 21 1 0 0 0 0
11 30 2 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 25 2 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 38 1 0 0 0 0
19 31 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
30 32 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
4.3 InChlKey
IVTVGDXNLFLDRM-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1
4.5 lsomeric SMILES
CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
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
