3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-6.3137 -2.2632 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 3.0343 -0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 -1.0159 0.5441 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 2.8313 -0.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1433 -1.3620 -0.7116 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 0.3019 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 1.0960 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 0.8725 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 0.5592 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 -1.1629 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 0.0614 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 2.2310 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7598 0.0715 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 2.4443 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -0.4469 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5895 0.5332 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -0.4609 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 -1.9527 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 0.0204 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 -0.0998 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 -0.5582 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 -1.0142 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6985 -0.8808 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5247 -1.3392 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 -1.5005 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 -1.3329 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 -1.6020 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 0.0984 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 3.1202 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 0.9138 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -3.0127 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 -1.9120 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 -1.6276 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2969 -0.0010 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 0.3759 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -0.4427 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 -1.1882 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4892 -1.1862 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 2.2848 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 3.8282 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2110 -1.0030 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -1.8169 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5082 -2.6145 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 43 1 0 0 0 0
2 12 2 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 20 2 0 0 0 0
11 21 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 22 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol
4.2 InChl
InChI=1S/C20H18N4O/c1-2-16-17(13-5-8-18-14(9-13)10-23-24-18)11-22-20(21)19(16)12-3-6-15(25)7-4-12/h3-11,25H,2H2,1H3,(H2,21,22)(H,23,24)
4.3 InChlKey
ZHYXJQQBKROZDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=NC=C1C2=CC3=C(C=C2)NN=C3)N)C4=CC=C(C=C4)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
