3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
0.9756 -0.9045 -0.1716 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 -1.4465 -0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6468 -3.5436 -0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 1.9590 -0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 3.9244 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 0.0460 -0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -1.1334 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -0.1049 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 1.5460 0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4305 -1.1457 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 -1.9132 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1714 0.3661 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 -1.4121 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1161 0.8191 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4140 -1.5996 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 0.7283 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -1.9195 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 -1.3760 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 0.1190 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 0.2854 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6049 -3.3899 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 -2.8755 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 0.3216 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 1.5422 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 1.2520 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 2.6706 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 2.5122 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 4.6725 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -2.9835 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 -1.8062 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8350 0.6227 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0973 0.9209 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 -1.9795 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 -1.6254 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4743 0.6788 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 1.8895 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0339 -1.3945 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3783 -1.0922 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6165 -2.6737 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1575 -2.4061 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -1.8178 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 -1.5452 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1395 -0.9554 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 -0.8920 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 -1.1036 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8835 -3.9606 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 -3.8217 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 -3.3043 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 -3.0655 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 1.1639 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 3.3777 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2795 5.6396 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 4.1528 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 4.8468 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 23 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
4.2 InChl
InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
4.3 InChlKey
XNBRWUQWSKXMPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCN(CC1)C(=O)NC2=NC3=C(C=CC(=C3S2)N4CCOCC4)OC)O
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
