3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-0.4553 -0.9974 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3441 0.5469 2.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9938 2.8157 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 4.3780 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -5.4842 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 1.2199 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8437 -0.0249 -0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 0.0254 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 0.8140 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 3.1125 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 2.5886 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 2.0456 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 0.7182 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2956 -0.8059 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7721 -0.6482 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5830 -0.8889 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1921 0.1409 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 0.2068 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7174 0.9046 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 0.2929 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 0.2197 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 2.0501 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 1.6546 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 -0.1511 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0028 1.3486 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 -0.4570 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 -1.3603 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 3.1834 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 -1.9934 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8625 -2.1133 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 -3.3792 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 -3.4990 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -4.1320 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9721 3.8606 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 -6.1923 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 3.3983 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 4.0061 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 3.3104 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 2.5398 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7334 -0.4999 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -1.8604 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 -1.3572 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9667 0.3604 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6532 -0.8110 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3989 -1.9006 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5133 1.1402 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7084 -0.0851 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 2.4693 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -0.7297 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 1.9887 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 -1.2951 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 -1.4226 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 -1.6365 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -3.8669 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 -4.0221 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9633 3.3998 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8591 4.4628 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8753 4.4847 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 -7.2547 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 -5.9043 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 -6.0882 1.1431 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 34 1 0 0 0 0
4 28 2 0 0 0 0
5 33 1 0 0 0 0
5 35 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 13 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 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 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 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 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 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 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
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C26H26N4O5/c1-34-20-12-10-19(11-13-20)30-24-21(23(27-30)26(33)35-2)14-16-29(25(24)32)18-8-6-17(7-9-18)28-15-4-3-5-22(28)31/h6-13H,3-5,14-16H2,1-2H3
4.3 InChlKey
IHFSYYKSFUFOTJ-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)OC
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
