3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-3.3261 1.8977 0.0172 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8818 -0.8925 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 1.3684 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 2.8061 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2624 2.2981 1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 0.3823 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 0.3281 0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 1.3363 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -0.8412 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 1.6437 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 -0.5619 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 1.4546 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 0.4062 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2847 -0.9985 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 0.3692 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5486 -0.4971 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 -2.4712 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -0.1546 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 0.4042 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 -0.4253 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 0.0535 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7504 -1.9561 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 -1.6053 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 -1.1267 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5428 -3.2180 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -1.3630 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 -1.4909 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 2.0192 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 2.3827 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 -1.4903 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 -0.1071 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 2.4210 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 1.1185 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 -0.9011 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5355 0.5901 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5417 -0.8152 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 -3.0852 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 -2.8462 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7332 -2.6345 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 -0.4358 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6365 -0.3058 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0281 0.9206 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 1.2827 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -0.1746 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 0.6818 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 -2.2431 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1782 -1.3892 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5776 -3.0273 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5429 -3.6339 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1205 -3.9835 0.4197 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 8 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 43 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[(4-methylphenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H25N3O4S/c1-13-5-7-15(8-6-13)25(22,23)19-18-14-9-11-20(12-10-14)16(21)24-17(2,3)4/h5-8,19H,9-12H2,1-4H3
4.3 InChlKey
YOQAQRNVUNKUCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN=C2CCN(CC2)C(=O)OC(C)(C)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
