3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-5.9030 -1.9917 -0.1037 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3457 1.7914 -1.9357 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -2.9329 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0254 -3.1250 -0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7388 -1.8766 1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 0.5921 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1146 -2.0127 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 1.3078 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 0.2446 -0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7641 -4.4202 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 -4.8734 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 -5.4569 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 -3.0473 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 0.7126 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 -0.4973 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0813 -0.5081 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2035 -1.8672 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 1.8595 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 2.0022 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -0.6596 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 1.9595 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 2.1778 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 2.2678 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -0.0352 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 2.4075 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 1.4212 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1998 2.0924 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 2.3104 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 3.6379 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 2.7296 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 3.7896 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -4.7551 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 -5.5005 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 -4.2222 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5193 -5.1861 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 -6.4771 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 1.5781 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1643 0.8859 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -0.5137 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -0.3433 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1445 -0.3992 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5330 -0.6553 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 -2.0657 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 -2.6582 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 1.9892 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 2.7107 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 -2.2774 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 2.2117 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.4047 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 2.0560 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 2.4452 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 4.5380 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 2.8568 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 4.7934 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 20 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 2 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 49 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C22H23FN4O3S/c23-18-12-16(6-7-17(18)13-26-8-10-31(29,30)11-9-26)19-2-1-3-21-24-20(14-27(19)21)25-22(28)15-4-5-15/h1-3,6-7,12,14-15H,4-5,8-11,13H2,(H,25,28)
4.3 InChlKey
QDYVZZJCRDVVQG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=CN3C(=N2)C=CC=C3C4=CC(=C(C=C4)CN5CCS(=O)(=O)CC5)F
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
