3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
2.6034 0.2456 -4.9149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -5.4247 2.1202 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 -0.5226 -1.8010 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 1.7190 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 -1.7850 -2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 0.7076 -1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 3.1216 2.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 4.8740 2.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 0.1152 0.7702 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 2.5249 0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2162 0.8605 0.0888 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1344 -0.2475 0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5614 2.2260 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 -0.9388 0.8659 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5414 1.4289 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 -1.0596 2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 -0.7127 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 2.6372 2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1387 3.8744 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 0.6155 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 -1.5564 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -2.1445 2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 -1.2931 3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -0.2785 -2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 3.6881 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 0.5510 -2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 0.4552 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7654 -1.5332 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -2.7759 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 1.1386 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 -0.5834 -4.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 0.3263 -3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6385 0.2305 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 -2.7292 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -3.9720 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 -3.9486 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 0.1658 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 0.9426 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -0.4511 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 2.2530 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 3.0129 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 -1.9169 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 -0.1313 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 0.1606 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 -1.5812 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5772 2.9183 3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 1.6860 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 4.6651 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 4.2129 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 3.7852 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6784 -1.9012 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 -2.2495 3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 -3.1164 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 -0.4774 3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -1.3567 4.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -2.2308 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 -0.9970 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 0.6795 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 0.5109 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -0.6345 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -2.8407 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 1.2720 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 1.3683 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 1.8856 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 -0.4188 -4.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -1.6257 -4.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 0.0521 -4.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6685 0.1075 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -2.6972 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 -4.9147 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 -0.0098 -3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 3.7782 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 36 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
7 25 1 0 0 0 0
7 72 1 0 0 0 0
8 25 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 57 1 0 0 0 0
26 32 1 0 0 0 0
26 58 1 0 0 0 0
27 33 2 0 0 0 0
27 59 1 0 0 0 0
28 34 1 0 0 0 0
28 60 1 0 0 0 0
29 35 2 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 37 2 0 0 0 0
33 37 1 0 0 0 0
33 68 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
4.2 InChl
InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)/t23-,24-,26-,28-/m1/s1
4.3 InChlKey
DRLCSJFKKILATL-YWCVFVGNSA-N
4.4 Canonical SMILES
CC(C)C(CS(=O)(=O)C(C)C)N1C(C(CC(C1=O)(C)CC(=O)O)C2=CC(=CC=C2)Cl)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)C2=CC(=CC=C2)Cl)C3=CC=C(C=C3)Cl
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
