3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-5.7860 0.2930 0.9521 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 2.7722 0.0664 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 -4.2211 -2.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 -4.8789 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 -2.0445 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 -2.1358 1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 3.4344 -1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1869 3.5157 1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -1.3872 0.4719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 0.9883 -0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 -2.9919 -0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3902 -2.5802 0.7131 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2417 -3.1950 -1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1056 -2.2453 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 -3.5470 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0557 -2.2419 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 -1.2650 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 -0.9261 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 0.0172 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 -0.3138 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 -0.4015 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 0.8227 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 0.7351 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 1.3471 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 1.8555 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 2.0497 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 2.8386 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1294 3.2720 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0379 2.1395 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 4.0390 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 4.2551 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 -3.9633 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -3.0485 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4129 -2.2689 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -2.5887 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 -1.1643 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -3.4720 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 -1.2892 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 -2.8274 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.6317 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -4.3689 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 -5.0443 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 -0.7190 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 -0.8648 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 1.2789 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 1.1202 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6932 2.6769 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 3.4513 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7234 2.9887 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2054 1.5680 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1737 1.5104 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1441 4.8131 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 5.1951 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 19 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 15 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
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]-1,3-benzothiazole-2-carboxamide
4.2 InChl
InChI=1S/C21H22N2O6S2/c1-31(27,28)14-8-6-13(7-9-14)29-11-12-10-16(19(25)18(12)24)22-20(26)21-23-15-4-2-3-5-17(15)30-21/h2-9,12,16,18-19,24-25H,10-11H2,1H3,(H,22,26)/t12-,16-,18-,19+/m1/s1
4.3 InChlKey
ODIJZSIAAHEHQW-WTMJQUOKSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)OC[C@H]2C[C@H]([C@@H]([C@@H]2O)O)NC(=O)C3=NC4=CC=CC=C4S3
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
