3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-2.9870 -0.8763 0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 0.0019 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 -1.9145 -0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 -0.2858 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 -1.5908 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 0.1586 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8293 0.4812 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 0.8492 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0534 -0.2134 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -0.4991 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 0.5151 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -0.3467 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -1.6240 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 1.8950 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 0.1769 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 2.4011 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 1.5584 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8610 -0.6869 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 1.0394 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 -0.3967 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 1.2958 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 0.9618 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 1.8175 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0850 0.1048 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -1.1345 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3749 0.3719 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -1.3273 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -2.5821 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3911 2.5542 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9216 3.4702 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 2.0204 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 -0.5919 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 18 1 0 0 0 0
2 32 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 8 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 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(oxan-2-yl)indazole-4-carboxylic acid
4.2 InChl
InChI=1S/C13H14N2O3/c16-13(17)9-4-3-5-11-10(9)8-14-15(11)12-6-1-2-7-18-12/h3-5,8,12H,1-2,6-7H2,(H,16,17)
4.3 InChlKey
SFBZBDJWQOVUGI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCOC(C1)N2C3=CC=CC(=C3C=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
