3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
5.1814 0.7340 -0.7717 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 0.0417 1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 0.8472 -2.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 1.7672 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7589 -0.5313 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0419 0.3519 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 -0.0180 -0.4339 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 0.4123 -1.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 -1.1194 -0.8109 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 3.2034 0.9436 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -0.1320 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -1.1190 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 1.1936 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0121 -1.3141 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 0.9957 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 0.1034 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 -0.0134 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 1.1113 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 -0.8024 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 -1.0939 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1533 1.0998 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8506 -0.0199 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 -0.7178 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 -2.3249 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 2.2663 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3046 -0.0347 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4723 -0.2280 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0557 -1.1299 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8248 -0.1493 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4083 -1.0512 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7927 -0.5610 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1785 -0.5979 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4819 -1.1695 2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2835 -0.5633 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 -0.7572 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 -2.0860 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4080 1.6719 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 1.8879 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 -1.9541 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 -1.8337 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 0.6425 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 1.9644 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 0.3452 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 -1.6142 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -0.9698 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 1.9612 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3938 -2.7830 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 -3.0691 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4720 -2.0892 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7278 0.0951 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7690 -1.5145 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1243 0.2323 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1621 -1.3718 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8458 -0.4998 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6092 -1.2409 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6027 0.4086 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0401 -0.5462 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0467 -2.1688 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5608 -1.2348 2.6851 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 8 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
5 26 1 0 0 0 0
5 32 1 0 0 0 0
6 26 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 43 1 0 0 0 0
9 17 2 0 0 0 0
9 20 1 0 0 0 0
10 25 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
4.2 InChl
InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
4.3 InChlKey
NEMHKCNXXRQYRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)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
