3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
8.0579 -1.8729 -0.3915 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 0.4402 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4998 0.6729 0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7612 -0.4279 0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0786 -0.6639 -0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 1.1139 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 -0.1950 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 0.6356 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 0.3037 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 0.2361 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 1.3203 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 2.1871 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 -0.3391 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 1.9504 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 -1.2608 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5325 -0.5495 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8204 0.1168 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5974 -0.4464 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 0.7321 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8367 -1.0559 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 -0.7676 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1097 0.4108 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7617 -0.8687 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8737 -0.2232 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7082 -1.4491 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 2.3305 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 3.2138 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 2.7828 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0579 -1.0201 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 -1.3069 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0816 -2.2824 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5950 0.9438 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 -0.7861 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 1.3128 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 -1.9341 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 -1.3520 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 0.7662 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3147 -1.3130 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7070 -0.3888 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8967 0.8703 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4926 -0.6397 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9157 -0.5513 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2458 -2.4389 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6576 -0.9361 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7709 -1.6189 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8858 1.2895 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 46 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[4-(dimethylamino)phenyl]quinolin-6-yl]oxy-3-fluoropropan-2-ol
4.2 InChl
InChI=1S/C20H21FN2O2/c1-23(2)16-6-3-14(4-7-16)19-9-5-15-11-18(8-10-20(15)22-19)25-13-17(24)12-21/h3-11,17,24H,12-13H2,1-2H3
4.3 InChlKey
YECXMTCPEPHEAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)OCC(CF)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
