3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-6.1829 2.3028 0.4260 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 1.8407 -0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0891 3.7413 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2820 1.6973 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4864 -0.1713 -0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 1.7185 -0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -1.4442 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 -0.1202 -0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 -0.5055 0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 3.8335 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 4.7601 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0752 4.6844 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 2.3573 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 0.0853 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4928 0.2178 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1099 1.5728 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 1.7215 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 -1.5896 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 -1.8255 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 0.3815 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 -2.3588 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 -1.5113 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -2.2638 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 -2.4942 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -2.5779 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 -1.7304 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8247 -1.6449 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 -3.7406 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 -2.9665 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 -3.9702 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 4.1219 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0183 4.3401 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0615 5.6499 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 5.5224 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 4.2219 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 -0.2855 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5878 -0.4545 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -0.3165 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -0.0416 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0821 1.7373 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 2.1154 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8426 2.2700 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 1.9845 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7315 -2.2141 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -1.9576 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 2.2952 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 -2.6080 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 -1.0967 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 -2.9888 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -1.4856 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3094 -4.6024 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3393 -3.1503 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 -4.9853 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 20 2 0 0 0 0
9 20 1 0 0 0 0
9 27 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 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 28 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 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]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
4.3 InChlKey
RIJLVEAXPNLDTC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5
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
