3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 33 0 1 0 0 0 0 0999 V2000
-1.8709 2.2220 -0.0667 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -0.1020 0.5278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6561 1.5781 0.8268 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 0.2461 1.1951 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2331 -0.8845 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 1.2167 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1571 -0.4036 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 0.0057 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 0.7448 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7593 -1.6491 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -0.7350 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 0.5222 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 0.6706 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 -1.7381 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 -0.5891 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 -0.9594 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 0.2977 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 -0.4430 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.3073 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -1.6292 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 -1.3878 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -2.5476 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 -1.1442 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 1.0897 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7694 1.5559 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5750 -2.7097 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 -0.6845 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 -1.5368 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 0.6963 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -0.6188 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 17 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-phenyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
4.2 InChl
InChI=1S/C15H12N2S/c1-2-6-11(7-3-1)12-10-17-13-8-4-5-9-14(13)18-15(17)16-12/h1-9,12H,10H2/t12-/m0/s1
4.3 InChlKey
YGCWPCVAVSIFLO-LBPRGKRZSA-N
4.4 Canonical SMILES
C1C(N=C2N1C3=CC=CC=C3S2)C4=CC=CC=C4
4.5 lsomeric SMILES
C1[C@H](N=C2N1C3=CC=CC=C3S2)C4=CC=CC=C4
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
