3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
1.8053 -1.7750 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6554 0.1248 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 1.1800 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 0.7160 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -0.8888 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 -0.8244 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -0.6113 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 0.6722 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 -0.8192 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 -0.5063 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 1.7855 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3036 0.2995 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 1.5858 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -0.3795 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -0.0462 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 -1.3128 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 0.9804 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6611 -0.8739 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9007 1.4194 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9428 0.4921 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1347 -1.2182 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8226 -1.8424 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 2.7947 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 2.4484 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8155 -1.8924 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 -1.8335 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 -2.3790 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8308 1.7607 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4726 -1.5957 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1218 2.4829 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9738 0.8340 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 -1.7522 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 -1.7517 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2287 -1.1701 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 8 1 0 0 0 0
4 10 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylurea
4.2 InChl
InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
4.3 InChlKey
JHBWYQRKOUBPCA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=CC=C3
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
