3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
5.6079 0.5643 -0.2393 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 2.8501 1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6933 -0.3279 0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 2.0688 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 1.9335 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 2.7290 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 0.8808 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 1.0597 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 -0.0770 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -1.3489 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9202 -1.4292 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 2.4330 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 0.0916 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 -2.5192 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 -2.6931 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 0.1849 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 0.1559 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 -3.7701 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 -3.8568 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 0.3447 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 0.3157 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 0.4102 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 2.7183 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 2.4805 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 1.0066 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 3.8075 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 2.3141 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 2.5043 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 3.1694 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -2.4968 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -2.7878 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 0.1354 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 0.0836 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -4.6725 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 -4.8288 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6076 2.5397 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 0.4183 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 0.3668 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 7 2 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol
4.2 InChl
InChI=1S/C19H16FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-10,13,22H,5-6,11H2
4.3 InChlKey
FIZDBNPUFMDGFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2CO)C4=CC=C(C=C4)F
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
