3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
2.1716 0.4659 0.7078 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -3.1709 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 0.3628 2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -1.3919 -2.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 0.1929 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 -0.5751 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 0.7666 -1.7789 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -1.0717 0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -1.8631 -0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9110 1.8154 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2295 2.2176 0.6373 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -1.8501 0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2219 -3.0143 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -4.1797 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 -2.5926 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -2.1238 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 0.4622 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 -0.4698 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 1.7462 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 1.8590 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 2.8432 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9578 3.0661 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 -0.9775 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 4.0489 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 4.1602 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 -1.3739 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 -0.1273 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 -2.2205 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8516 0.6289 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8559 1.2401 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2706 1.1261 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 -1.7731 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 -3.4097 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -5.0262 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9802 -4.5364 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -3.8851 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 -1.9042 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 -3.4660 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9670 -2.1144 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 0.8889 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -0.2625 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 2.7797 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0840 3.1657 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 4.9023 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 5.0998 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2873 -2.4687 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 -3.1624 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9341 -1.7135 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7283 0.2576 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3729 1.0143 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8263 2.0179 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 40 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
8 41 1 0 0 0 0
9 23 2 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 29 2 0 0 0 0
11 30 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
30 31 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methyl-N-[4-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-2-yl]butanamide
4.2 InChl
InChI=1S/C20H20N6O4S/c1-9(2)14(26-18(28)12-7-5-6-8-13(12)22-20(26)29)16(27)23-19-21-10(3)15(31-19)17-25-24-11(4)30-17/h5-9,14H,1-4H3,(H,22,29)(H,21,23,27)/t14-/m0/s1
4.3 InChlKey
OHVKUJISCPKSER-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)C(C(C)C)N2C(=O)C3=CC=CC=C3NC2=O)C4=NN=C(O4)C
4.5 lsomeric SMILES
CC1=C(SC(=N1)NC(=O)[C@H](C(C)C)N2C(=O)C3=CC=CC=C3NC2=O)C4=NN=C(O4)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
