3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
-4.4563 -1.2519 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 2.2213 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 -1.0477 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 -1.8714 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 0.1646 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1990 -1.6078 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -0.1903 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 -1.2191 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -2.1889 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -0.7934 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -0.5839 2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1799 -2.7632 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1518 -0.1059 -2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 1.2484 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2709 -1.1869 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8870 -1.9428 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -1.2682 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 0.7856 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 0.1221 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -2.0072 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 2.2277 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 -3.3462 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 2.9487 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 2.9010 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 -2.1183 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 -3.4184 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 4.3428 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0750 4.2951 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8361 -1.5178 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 5.0159 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 5.1148 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3721 -0.9587 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -0.3490 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 -3.1165 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 -2.4799 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -1.6712 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 -0.0751 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5137 -0.5799 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.1928 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 -1.0769 3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3327 -0.0937 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 -3.2562 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 -3.5276 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2124 -2.4023 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 -1.1005 -2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 0.4956 -3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 0.3510 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 1.9203 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 1.3422 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 1.6397 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -2.8451 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -3.0275 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 0.6858 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -4.1779 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 2.4334 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 -4.3085 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 4.8331 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8081 -0.7101 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5441 -2.2646 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 6.1018 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 5.2877 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 4.5756 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 6.0839 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 2.8581 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -1.7476 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3678 -0.5288 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7133 -0.1759 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 64 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 38 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 51 1 0 0 0 0
5 15 1 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 27 2 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(5-ethylfuran-2-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridin-2-yl]-4-methylphenol
4.2 InChl
InChI=1S/C27H35N3O2/c1-7-20-9-11-24(32-20)18-13-22(21-12-17(2)8-10-23(21)31)29-25(14-18)28-19-15-26(3,4)30-27(5,6)16-19/h8-14,19,30-31H,7,15-16H2,1-6H3,(H,28,29)
4.3 InChlKey
PKYYVDCUXJXUPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(O1)C2=CC(=NC(=C2)NC3CC(NC(C3)(C)C)(C)C)C4=C(C=CC(=C4)C)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
