3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.5452 1.1223 -0.9130 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 1.8064 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5016 0.6392 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 -2.4976 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -0.3192 -1.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 -1.3216 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -0.9705 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8316 -0.4181 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 0.3888 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 -0.9244 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 -1.3785 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 0.9424 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 -0.3299 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -1.2932 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 0.9361 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 -1.7156 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 0.1318 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 1.4375 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 -1.1771 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4896 -0.7981 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 0.5671 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 3.1849 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 1.9872 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 -0.2583 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3898 -1.8588 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 0.5609 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -2.3588 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 1.9608 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 -2.7393 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 -1.7930 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7454 2.4840 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1317 -1.4758 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 0.9514 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 3.3544 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 3.5972 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4169 3.7244 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 2.6892 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5661 2.1066 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7638 2.2251 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
12 18 2 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
4.2 InChl
InChI=1S/C17H16N2O3S/c1-21-12-7-8-13-15(10-12)23-17(18-13)19-16(20)9-11-5-3-4-6-14(11)22-2/h3-8,10H,9H2,1-2H3,(H,18,19,20)
4.3 InChlKey
HFBLBLSJZDGKCC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)CC3=CC=CC=C3OC
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
