3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
1.0026 0.4608 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7733 -0.0392 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6522 2.1832 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 -1.3255 0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6285 -2.4811 0.9213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 1.8343 0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 -1.3060 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 -0.2770 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0527 1.0607 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 -1.6640 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -2.2223 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 1.4920 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5668 -0.7817 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 0.6014 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 -2.1426 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 2.8016 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 3.6280 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 3.1012 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 -0.2992 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 0.2454 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -1.6400 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 -0.5504 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 -2.4359 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3638 -1.8911 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 1.6474 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 -0.2870 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -1.0002 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4360 -1.5640 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0268 -2.6935 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 -1.9678 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 -2.1306 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 -3.2743 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 -0.2469 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 -0.3667 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 1.0371 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 -2.9018 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 3.1926 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 4.6523 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 3.7046 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -2.0884 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 -3.4810 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 -2.5171 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 2.2377 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 0.8798 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 22 1 0 0 0 0
2 44 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 15 2 0 0 0 0
6 9 1 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]benzaldehyde
4.2 InChl
InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
4.3 InChlKey
FWCVZAQENIZVMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C(=CC=N1)C2=C(C=CC=N2)COC3=CC=CC(=C3C=O)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
