3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
4.8786 -0.7869 -0.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4694 -1.9106 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 1.2689 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1451 -3.2796 0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 -0.9529 0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 -2.1416 0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7726 -1.1678 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 4.8081 -0.9011 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9207 -1.9060 0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0518 -0.8320 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -0.9043 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7502 -0.9856 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4879 0.4670 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 -0.8157 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 -0.8772 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 -0.9145 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 0.1440 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 -0.7052 -1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 -0.7373 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -0.9801 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3046 -2.0247 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 0.0609 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 -1.0929 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 2.4716 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 2.5805 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 3.8020 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 3.6046 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 4.8755 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 3.9510 2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 -2.2193 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9668 -2.7999 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -1.8747 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 -0.0984 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4714 -0.1833 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8400 -0.9783 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 -1.9465 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1713 1.3446 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5778 0.5043 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0752 0.5444 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4369 -1.8675 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 -0.5983 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 -0.6599 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 -1.0853 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 -2.8896 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 0.8711 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 1.7277 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 -0.3571 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 3.5767 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 5.8549 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 4.1386 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 4.7816 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 3.0468 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1914 -1.0289 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2392 -3.4485 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8305 -2.2020 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6223 -3.4088 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 30 2 0 0 0 0
5 14 2 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 23 2 0 0 0 0
7 23 1 0 0 0 0
7 30 1 0 0 0 0
7 47 1 0 0 0 0
8 27 1 0 0 0 0
8 28 2 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-[6-(2-hydroxy-2-methylpropoxy)pyridin-3-yl]-4-(5-methylpyridin-3-yl)oxypyridin-2-yl]-3-methylurea
4.2 InChl
InChI=1S/C22H25N5O4/c1-14-7-16(11-24-9-14)31-18-8-19(27-21(28)23-4)25-12-17(18)15-5-6-20(26-10-15)30-13-22(2,3)29/h5-12,29H,13H2,1-4H3,(H2,23,25,27,28)
4.3 InChlKey
QUISANLDBDCMPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1)OC2=CC(=NC=C2C3=CN=C(C=C3)OCC(C)(C)O)NC(=O)NC
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
