3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
0.6667 -0.7919 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 -2.3465 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0760 3.2791 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 4.7081 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -5.1551 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 1.3956 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 -0.0395 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 0.3279 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 1.1550 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 3.3477 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1733 2.7754 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 2.3176 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0393 0.7670 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6464 0.9787 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 0.9784 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4768 -0.6548 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5155 -1.6002 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 0.4191 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 1.0309 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 0.3254 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0526 -1.3710 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 2.3722 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 1.7455 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -0.0365 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 1.3928 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 -0.3892 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -1.0513 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 3.5361 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 -1.8253 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2519 -1.6564 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 -3.2043 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 -3.0354 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 -3.8094 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 -5.8857 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2050 3.6302 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 4.2507 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 3.4694 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 2.7266 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7397 1.4763 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0367 0.9576 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 0.9610 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 1.9693 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4933 -0.8171 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4904 -0.8451 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7733 -2.6308 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6113 -1.5132 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 2.5568 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2980 -0.5774 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 1.9567 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 -1.1831 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -1.3700 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -1.0690 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 -3.7448 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 -3.5013 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6012 4.1075 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 -5.8229 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 -5.5820 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 -6.9391 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 2 0 0 0 0
3 28 1 0 0 0 0
3 55 1 0 0 0 0
4 28 2 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33)
4.3 InChlKey
PPUHOTDYJQGTAE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=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
