3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-0.2381 2.3656 0.2465 S 0 0 2 0 0 0 0 0 0 0 0 0
-2.5356 -1.1463 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 3.1808 0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 1.0964 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 1.2717 1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2526 -2.6870 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -2.6200 0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 2.6026 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 -2.0069 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 -3.1123 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 -0.7764 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -1.9178 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -1.1406 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -3.8330 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 -3.4083 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -2.4473 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 -3.9757 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9496 -2.0910 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 -3.5509 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 -0.8171 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 0.1777 -1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 3.6412 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 3.0717 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 1.9234 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 1.4036 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 3.3689 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 2.2183 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 3.2632 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 2.9928 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 2.9524 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 -1.6679 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 -2.6876 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 -3.8512 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -3.5897 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6422 -0.3112 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.0324 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -1.2512 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -2.2650 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2775 -0.2345 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3341 -1.7511 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -4.4587 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -4.4785 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -1.9896 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -4.7279 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7531 -3.9621 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -1.7135 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 -0.4706 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 4.6110 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 3.6678 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 -0.1185 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 4.0892 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 3.1167 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1323 1.1648 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 2.6712 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 2.0640 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 3.4089 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 3.3681 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6838 2.8445 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 2.7803 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
5 27 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 18 2 0 0 0 0
7 19 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide
4.2 InChl
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-
4.3 InChlKey
KMZQAVXSMUKBPD-DJWKRKHSSA-N
4.4 Canonical SMILES
C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC(=O)CS(=O)CC3=CC=CO3
4.5 lsomeric SMILES
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3
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
