3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
0.2554 0.5392 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7751 -1.2627 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 3.5016 0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5729 -3.3562 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5485 -3.2770 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 3.8511 -0.7162 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 -1.0468 -0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 1.4371 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 3.5361 -0.8019 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 1.7667 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7356 0.4939 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 2.8229 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4055 2.2493 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 -0.3229 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -1.6437 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 -0.9728 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 0.1727 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 2.9968 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 0.0225 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 -1.6068 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -0.7182 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 2.7505 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 3.4118 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 -1.1410 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2424 -2.6579 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 -1.3075 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0723 -0.9885 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 -1.7264 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 2.9192 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 3.5805 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 3.3342 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4963 -3.2434 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3501 -2.7776 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7031 -2.1670 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1663 -1.8481 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4817 -2.4373 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 -0.1855 2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9045 -4.4249 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 3.2352 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3015 -3.5096 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 -1.5941 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 -2.7023 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 -1.3605 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -0.9943 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 0.0897 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 4.7972 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4822 -1.4259 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 2.4244 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0651 3.6086 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 -0.3224 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 -3.0294 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -1.1055 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 -0.5416 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 2.7088 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 3.9040 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -4.0549 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9448 -2.6223 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7275 -2.0153 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0737 0.0553 3.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 -0.4760 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1227 0.7175 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2330 -5.2803 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9521 -4.0871 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9096 -4.7660 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0113 2.1844 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8454 3.9199 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1196 3.4195 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1112 -4.1994 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6967 -4.0017 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7702 -2.5897 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 28 1 0 0 0 0
2 37 1 0 0 0 0
3 31 1 0 0 0 0
3 39 1 0 0 0 0
4 33 1 0 0 0 0
4 38 1 0 0 0 0
5 36 1 0 0 0 0
5 40 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 46 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 13 1 0 0 0 0
8 17 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 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
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 29 1 0 0 0 0
22 48 1 0 0 0 0
23 30 2 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 32 2 0 0 0 0
25 51 1 0 0 0 0
26 34 1 0 0 0 0
26 52 1 0 0 0 0
27 35 2 0 0 0 0
27 53 1 0 0 0 0
28 33 2 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
34 36 2 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6-bis(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
4.2 InChl
InChI=1S/C31H30N4O5/c1-37-22-10-6-20(7-11-22)25-18-24(31(36)32-16-15-19-5-14-26(39-3)27(17-19)40-4)28-29(34-35-30(28)33-25)21-8-12-23(38-2)13-9-21/h5-14,17-18H,15-16H2,1-4H3,(H,32,36)(H,33,34,35)
4.3 InChlKey
YZHUYMPDLQOROZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NC3=NNC(=C3C(=C2)C(=O)NCCC4=CC(=C(C=C4)OC)OC)C5=CC=C(C=C5)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
