3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-5.5533 2.7551 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5168 0.3985 -1.2394 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1668 -0.7020 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 0.4211 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 2.8641 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 -0.3551 0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0392 0.3354 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 0.3435 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5602 0.4564 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0197 1.1155 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -0.4475 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 -1.6958 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 0.7157 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -0.6176 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -1.7809 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 0.6307 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 -1.4572 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 -1.8626 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -0.0138 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 0.7057 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 -2.2944 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 -0.1181 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4920 -1.5479 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 2.1512 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9146 -1.3793 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7432 -0.2290 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6106 1.3397 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 -0.2098 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 1.3593 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9140 1.0401 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0090 -0.5414 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6940 2.1625 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1147 1.1200 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 0.8687 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -2.6108 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 1.6982 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 -2.7807 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 1.5623 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 -2.8580 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 -3.3751 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5279 0.3425 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4379 -2.0890 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 2.4231 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 3.8788 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 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 19 1 0 0 0 0
17 21 1 0 0 0 0
18 39 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-carboxamide
4.2 InChl
InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
4.3 InChlKey
PCHKPVIQAHNQLW-CQSZACIVSA-N
4.4 Canonical SMILES
C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
4.5 lsomeric SMILES
C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
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
