3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-1.7236 -1.7904 0.9100 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -2.1323 -0.8899 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 0.1542 -1.6757 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 1.5128 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -0.4460 0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -1.4025 0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 -0.5911 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 0.3880 1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 0.7706 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 1.7232 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4516 0.4460 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -0.4911 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -1.1472 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 1.4331 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 -0.4363 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5024 1.4653 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 0.5437 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 -1.1694 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 -1.1201 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 0.5909 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -0.1466 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 1.3475 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8222 0.6390 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 2.2978 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 2.3286 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 2.1559 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 -1.1512 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 2.2213 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.5842 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(1,3-benzothiazol-2-yldisulfanyl)morpholine
4.2 InChl
InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2
4.3 InChlKey
QRYFCNPYGUORTK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1SSC2=NC3=CC=CC=C3S2
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
