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
2.5709 0.2004 -0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7165 1.8153 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 2.5181 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -0.4944 -1.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 -0.1440 -1.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 -2.1060 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -1.6625 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 -1.1268 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 0.1996 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -1.0932 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3370 0.3530 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 -3.3024 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 -2.3531 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 1.3932 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -0.1729 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 -0.7965 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 -4.0106 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 -3.5421 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 1.6213 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 2.6237 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9002 1.1082 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 3.5877 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 2.0722 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 3.3119 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 -1.8443 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 -1.4057 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 -0.2754 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9081 0.8220 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 -3.6802 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6899 -2.0070 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 0.0923 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 -1.2464 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 0.3531 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -0.7155 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4237 -0.6149 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 -1.8371 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -4.9386 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 -4.1131 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 2.8488 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4159 0.1551 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 4.5529 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1943 1.8588 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0622 4.0626 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9419 2.7370 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 19 1 0 0 0 0
2 44 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1-benzylindazol-3-yl)methoxy]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
4.3 InChlKey
MTHORRSSURHQPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)OCC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3
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
