3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
4.8695 -0.1060 -0.6501 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 -3.7809 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 -0.9121 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 0.1260 -2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -1.9213 0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 1.5102 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 2.6426 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 3.0299 1.6380 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 -0.1634 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 -1.5791 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 0.3864 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 -2.5069 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 -0.5907 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 0.7785 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -2.6510 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 1.5208 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1162 0.9021 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -2.0289 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 2.3868 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0674 1.7681 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 -2.2004 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -1.2671 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7669 2.5104 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -0.8483 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 -1.6100 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 -0.6769 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1084 1.7489 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 3.5323 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 -0.2388 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 -2.0016 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8199 -1.5290 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 0.5353 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 1.3565 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0343 -2.6675 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -3.4837 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 -0.1937 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -0.7028 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 1.4381 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3638 0.3277 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2842 2.9599 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0425 1.8637 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 -2.7901 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 -1.1253 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5082 3.1834 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 -1.7501 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 -0.0817 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4009 0.9831 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 4.5796 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 24 1 0 0 0 0
2 15 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
7 28 2 0 0 0 0
8 27 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 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 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 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-phenylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methanone
4.2 InChl
InChI=1S/C20H20N4O3S/c25-20(23-12-10-17(11-13-23)16-4-2-1-3-5-16)18-6-8-19(9-7-18)28(26,27)24-15-21-14-22-24/h1-9,14-15,17H,10-13H2
4.3 InChlKey
LLBIFOHOSLRVRY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4C=NC=N4
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
