3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-2.7432 0.1156 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 -1.2679 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 0.8120 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 0.2450 1.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -0.6246 1.1134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 1.4633 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 1.3735 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 0.0654 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 -0.1644 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 2.6129 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 -0.5311 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -0.7899 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 2.4803 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 3.7065 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 3.6433 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 -1.8080 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 0.0111 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 -2.1595 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 -0.7587 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 -1.9561 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4144 -0.5686 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -2.7392 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 -1.9438 -1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -0.3226 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 -0.8945 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 -0.8675 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 0.7070 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 2.6775 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 2.4539 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 4.6228 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 4.5090 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -2.5528 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 1.0801 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 -2.7885 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -2.8313 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0584 0.0502 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4686 -3.8100 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 -2.3952 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7374 -0.0468 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0302 -1.7463 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3240 -0.6497 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-(1-benzylindazol-3-yl)furan-2-carboxylate
4.2 InChl
InChI=1S/C20H16N2O3/c1-24-20(23)18-12-11-17(25-18)19-15-9-5-6-10-16(15)22(21-19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
4.3 InChlKey
LJADKHFBAHDMDH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(O1)C2=NN(C3=CC=CC=C32)CC4=CC=CC=C4
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
