3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
1.9867 -2.5275 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 -2.0653 -1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 2.8266 -0.5494 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5095 1.7898 -0.3613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 -3.9427 1.4135 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 -1.1429 -0.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5214 0.2631 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -1.1970 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 1.3241 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 1.1671 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 -0.9572 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 0.7331 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 0.3861 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 -1.9118 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 2.5092 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -2.6676 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 -1.4366 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0168 -0.6153 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 -1.7364 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 2.0546 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 1.5491 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 3.5195 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 -3.0168 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -3.7433 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 3.0353 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 2.5297 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 3.2729 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 -1.4926 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6176 0.2172 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 0.5885 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -0.5231 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -0.8726 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 0.7831 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -1.7761 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -2.9945 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -2.4942 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0268 -0.9994 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -0.9145 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 1.8804 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8805 0.9739 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0774 3.7362 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 3.2557 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7048 4.5142 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 3.5864 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -3.2137 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -4.5004 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 3.6136 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2619 2.7142 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 4.0362 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 41 1 0 0 0 0
4 12 2 0 0 0 0
5 23 2 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 20 2 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 24 2 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 26 2 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine
4.2 InChl
InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
4.3 InChlKey
BPNUQXPIQBZCMR-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CC=CC=C4)N
4.5 lsomeric SMILES
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC=CC=C4)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
