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
0.8732 0.8053 -0.5775 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 -1.9276 0.3483 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 -0.0768 -0.6213 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1980 -0.1163 1.5212 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -3.1396 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 3.3760 -1.2529 O 0 5 0 0 0 0 0 0 0 0 0 0
2.8457 3.3428 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9479 0.2810 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -0.5510 0.1402 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 -1.8585 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 2.7764 -0.1542 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.3592 0.2246 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 -0.4364 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5400 1.0592 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 1.0862 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9827 -1.2612 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8208 0.2320 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1519 -0.4306 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8821 1.1367 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 -0.4948 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 0.2982 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 -1.3694 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -0.7034 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 0.3768 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9751 -0.9549 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 -2.0550 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5120 1.3947 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 -1.2673 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 -0.2476 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 1.0829 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7012 -0.5823 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1987 -0.5691 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8201 0.3306 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 -1.0967 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3078 1.4661 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7087 1.9168 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 1.8526 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9092 1.6292 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2291 -1.6656 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8201 -2.1188 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7072 -0.5386 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6536 0.8735 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0357 -1.0683 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4073 0.3408 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 1.6916 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 1.8735 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 0.1740 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 -1.1640 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -0.3424 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 0.9610 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 -1.8755 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 -2.1483 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 -2.3058 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5925 1.8743 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 26 2 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 23 2 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 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
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
M CHG 2 6 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
4.2 InChl
InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2
4.3 InChlKey
BJDZBXGJNBMCAV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[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
