3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-5.7290 2.6135 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 2.9198 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5346 0.4146 -1.2357 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 -0.7017 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8939 0.4207 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -0.3444 0.0150 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0547 0.3446 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0706 0.3571 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 0.4686 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0347 1.1308 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -0.4395 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -1.6891 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 0.7221 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -0.6155 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -1.7772 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 0.6342 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -1.8630 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 -1.4589 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -0.0156 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 0.7026 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -2.2974 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 -0.1224 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4727 -1.5521 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 2.1482 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -1.3679 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 1.3479 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 -0.2220 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 -0.1953 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 1.3724 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9276 1.0514 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 -0.5285 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7068 2.1772 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1297 1.1378 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 0.8866 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -2.6028 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 1.7054 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -2.7777 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 1.5647 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 -2.8579 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 -3.3781 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5166 0.3232 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4180 -2.0945 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7605 3.5941 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 43 1 0 0 0 0
2 24 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxylic acid
4.2 InChl
InChI=1S/C19H19N3O2/c23-19(24)17-5-1-3-15-12-22(21-18(15)17)16-8-6-13(7-9-16)14-4-2-10-20-11-14/h1,3,5-9,12,14,20H,2,4,10-11H2,(H,23,24)/t14-/m1/s1
4.3 InChlKey
HDQHGRLURKGIFL-CQSZACIVSA-N
4.4 Canonical SMILES
C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)O
4.5 lsomeric SMILES
C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)O
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
