3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.4872 0.6203 -2.5660 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2819 3.9082 0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 -1.4517 3.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 0.6991 -2.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 0.1316 1.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 1.3453 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 2.9024 0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3424 1.7129 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2214 0.4434 -0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8454 2.4501 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 1.2383 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 3.5859 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 0.4313 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -1.1554 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 0.2835 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 0.8645 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 -2.2634 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 0.3259 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 0.5044 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 0.5098 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 -2.5909 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 -2.9907 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -0.4581 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 1.1460 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 -3.6455 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 -4.0453 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 -4.3727 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2509 -0.7900 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 0.8144 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8546 -0.1537 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 2.0586 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 -0.3870 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 2.2140 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 3.2726 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7227 0.9128 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 1.4995 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9392 3.9147 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 4.4914 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 2.9484 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 1.3402 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 4.6218 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0746 0.1403 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 0.2279 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6828 0.5719 -3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 -2.0290 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -2.7469 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -0.9687 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 1.9268 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -3.8990 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -4.6116 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 -5.1934 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 -1.5443 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 1.3146 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8710 -0.4110 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 41 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
24 29 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3S,4R)-1-benzoyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]benzamide
4.2 InChl
InChI=1S/C24H24N2O3S/c1-24(29)14-15-26(23(28)18-11-6-3-7-12-18)20(19-13-8-16-30-19)21(24)25-22(27)17-9-4-2-5-10-17/h2-13,16,20-21,29H,14-15H2,1H3,(H,25,27)/t20-,21-,24+/m0/s1
4.3 InChlKey
PCOBWHLXUVIGDB-AWRGLXIESA-N
4.4 Canonical SMILES
C[C@]1(CCN([C@H]([C@@H]1NC(=O)C2=CC=CC=C2)C3=CC=CS3)C(=O)C4=CC=CC=C4)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
