3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
1.8266 -1.8340 -0.0621 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 -0.0236 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5898 -0.6651 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6021 -0.7533 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1343 1.5881 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 1.2062 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -1.4251 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 0.9458 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 -1.5675 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 0.7271 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 0.2860 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9690 -0.8491 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 0.8670 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7158 -0.4416 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 1.8422 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 0.3227 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -1.0702 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5463 3.2934 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 0.8433 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 -1.9121 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0324 -0.0012 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8523 -1.3789 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 -2.0571 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -1.7958 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 0.8415 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 1.9796 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 -2.6085 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -1.3655 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2155 1.0030 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8377 1.4024 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6476 -0.2016 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0911 -0.6280 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2970 -1.8792 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 2.1897 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 3.5847 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 3.9169 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 3.5145 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0834 1.9187 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4492 -2.9932 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0345 0.4170 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7139 -2.0395 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 14 2 0 0 0 0
5 11 2 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-2-(4-methylpiperazin-1-yl)-5H-pyrimido[4,5-b][1,4]benzothiazine
4.2 InChl
InChI=1S/C16H19N5S/c1-11-14-15(22-13-6-4-3-5-12(13)18-14)19-16(17-11)21-9-7-20(2)8-10-21/h3-6,18H,7-10H2,1-2H3
4.3 InChlKey
HYPHGMNLWIKEMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=NC(=N1)N3CCN(CC3)C)SC4=CC=CC=C4N2
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
