3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
-4.4488 -0.8083 -1.4105 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 4.9014 -0.2509 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 1.3024 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0654 -3.3079 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 -2.6273 0.3567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 -0.3129 0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 0.4660 0.7017 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 -0.8581 -3.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -1.5486 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -0.9787 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 -1.8651 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -2.4177 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -0.0372 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 -3.9314 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8981 -3.1482 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 -0.6676 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 -4.2120 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 -0.7283 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 -0.5501 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 -0.2300 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6745 -0.0640 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0775 0.5729 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 2.1961 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0640 -0.0451 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9030 1.2521 1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8580 0.6340 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2871 1.2749 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 2.5845 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 2.7193 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 -0.7209 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 3.4988 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 3.6337 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 4.0233 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -4.7311 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 -3.4245 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -0.5622 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 -5.2340 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 -0.1553 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3939 -0.0561 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5148 -1.0769 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5166 -0.5433 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 1.7561 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9359 0.6608 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9206 1.7982 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 2.1806 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2378 2.4209 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 3.8023 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 4.0422 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 30 3 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 31 1 0 0 0 0
28 45 1 0 0 0 0
29 32 2 0 0 0 0
29 46 1 0 0 0 0
31 33 2 0 0 0 0
31 47 1 0 0 0 0
32 33 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
4.2 InChl
InChI=1S/C25H15FN4O2S/c1-15-5-4-12-30-22(15)29-23(32-18-10-8-17(26)9-11-18)19(25(30)31)13-16(14-27)24-28-20-6-2-3-7-21(20)33-24/h2-13H,1H3/b16-13+
4.3 InChlKey
IPZHFKHGSYRBNT-DTQAZKPQSA-N
4.4 Canonical SMILES
CC1=CC=CN2C1=NC(=C(C2=O)C=C(C#N)C3=NC4=CC=CC=C4S3)OC5=CC=C(C=C5)F
4.5 lsomeric SMILES
CC1=CC=CN2C1=NC(=C(C2=O)/C=C(\C#N)/C3=NC4=CC=CC=C4S3)OC5=CC=C(C=C5)F
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
