3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.1715 -0.9826 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 -0.5559 1.0389 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -0.1628 1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 1.4049 -0.8405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 -1.6934 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -2.0686 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 0.0690 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 0.2229 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 -1.0855 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 0.1613 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 0.1245 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 1.2947 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3872 -2.4101 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 -3.2194 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -3.5530 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 -3.9527 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 1.4586 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 2.5598 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 2.5487 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 1.0155 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 3.5424 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 2.0092 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 3.2726 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7197 0.8279 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 -0.8998 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 -0.4523 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8822 0.6592 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7934 0.0854 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -0.6973 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 0.0400 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 1.0739 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3989 -2.1176 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 -3.5400 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -4.1423 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 -4.8460 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 2.3687 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 1.4363 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 0.6148 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8819 2.5127 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 3.4864 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 2.6808 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 2.7694 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 0.0432 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 4.5261 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 1.8005 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 4.0465 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 9 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine
4.2 InChl
InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
4.3 InChlKey
CNBGNNVCVSKAQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3
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
