3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
4.9212 -1.7146 -0.6270 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7866 1.7028 -0.4680 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7772 3.6702 0.8904 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 -1.8803 -2.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 -2.6571 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 -2.0419 0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2383 -1.5371 -0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6913 0.1672 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9198 -0.7478 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 -0.6059 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 -1.4128 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 -0.9132 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -1.1923 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 -0.7026 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 -0.9286 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 -0.1020 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 0.1637 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5511 0.9066 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 0.2142 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 1.0299 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 1.4380 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 2.1808 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 -0.2953 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3552 2.4465 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6120 1.6317 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 -1.0427 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6485 -0.4501 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7535 0.8698 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7778 3.0457 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8828 -1.2427 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 0.4602 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 -1.1347 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 -2.4856 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 -1.9510 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 -0.2774 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -1.8300 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 -0.1450 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 -0.9920 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 0.3567 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 1.0304 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7911 -0.6053 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 0.7234 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5648 1.6455 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 2.9666 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3097 -2.0747 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7390 1.3135 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7841 3.2281 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0756 3.2873 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6083 3.7297 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6803 -0.6055 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6970 -2.0238 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2366 -1.7160 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 24 1 0 0 0 0
6 15 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 40 1 0 0 0 0
9 19 2 0 0 0 0
9 23 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
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
4.2 InChl
InChI=1S/C21H22FN3O3S2/c1-13-11-14(2)19-18(12-13)23-21(29-19)24-20(26)15-7-9-25(10-8-15)30(27,28)17-5-3-16(22)4-6-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,24,26)
4.3 InChlKey
RLHUIVPGYWWIQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)N=C(S2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F)C
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
