3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 0 0 0 0 0 0999 V2000
2.2958 1.2439 -0.1313 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 0.5690 -0.2019 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -2.0017 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -1.2993 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 0.1327 0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 1.9564 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 0.2157 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2461 -1.1062 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 0.6289 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8973 -0.4151 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9467 -0.2900 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 0.9188 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5136 -0.1969 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 -0.1317 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 -2.0528 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -0.9582 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 -1.6505 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9840 1.6704 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 1.1148 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 -0.7746 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0043 -1.1666 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 1.4618 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2841 -0.6111 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4748 0.7006 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5433 2.0418 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 -3.1067 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -1.9825 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4411 -2.3927 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 2.6951 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 1.7331 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 1.1168 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -2.1940 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 2.4851 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1319 -1.2032 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4713 1.1325 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0530 2.9870 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 14 2 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 25 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 21 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 22 2 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 24 2 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide
4.2 InChl
InChI=1S/C19H11N3OS2/c23-18(13-6-5-11-3-1-2-4-12(11)9-13)22-19-21-14-7-8-15-16(17(14)25-19)20-10-24-15/h1-10H,(H,21,22,23)
4.3 InChlKey
YAISOECYKYATLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)NC3=NC4=C(S3)C5=C(C=C4)SC=N5
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
