3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.1047 -2.0698 -0.0670 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6481 -0.1830 0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 1.4669 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 0.4678 0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 -1.2858 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 -3.6274 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 -0.2825 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 1.2979 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 0.6812 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 -1.0651 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 0.4501 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -0.3704 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 1.9943 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -0.1430 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 1.1893 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 2.2452 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -2.3489 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2942 1.5832 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 -0.9582 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 0.4418 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 2.1261 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 1.7200 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 -1.5509 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 -1.8467 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -0.3147 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 1.0835 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 2.8472 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 3.2728 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -4.4234 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2388 -3.8363 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 2.4064 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 0.6472 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3411 1.7960 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 14 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine
4.2 InChl
InChI=1S/C12H15N3O2S/c1-16-9-3-2-8(15-4-6-17-7-5-15)11-10(9)14-12(13)18-11/h2-3H,4-7H2,1H3,(H2,13,14)
4.3 InChlKey
DOIKFFGWUPLXGA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C=C1)N3CCOCC3)SC(=N2)N
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
