3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
10.6359 1.0819 0.0741 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1747 -1.1945 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 0.4139 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -1.8111 1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1946 0.5480 0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 -0.3299 -0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4466 0.1178 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5987 1.2843 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3320 1.3482 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7770 2.1129 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3135 -0.5693 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0088 -0.0745 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8216 -0.9826 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9756 -2.0208 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 0.2679 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 -0.5536 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -1.8057 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 0.4831 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 -1.0408 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 0.5981 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 0.1143 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 -0.7857 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 0.8349 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 -0.3493 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6639 0.0321 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 -0.6482 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1668 1.0630 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8329 -0.2930 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5117 1.4182 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3446 0.7403 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9002 -0.7240 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3105 -0.1708 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8117 1.9390 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9270 0.6122 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3819 1.0741 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2681 1.9715 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4487 3.1099 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5309 2.2410 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0836 -1.1255 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7853 -1.2921 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1790 0.4436 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 0.6158 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3779 -3.0006 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 1.0951 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -2.6588 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 1.4806 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 1.1178 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 -1.3791 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 1.5511 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 -0.1521 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1389 -1.4261 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -1.4528 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 1.6003 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4815 -0.8200 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9103 2.2232 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
15 18 2 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-fluorophenyl)methoxy]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-one
4.2 InChl
InChI=1S/C24H25FN2O3/c25-20-5-3-19(4-6-20)18-30-23-11-14-27(24(28)17-23)21-7-9-22(10-8-21)29-16-15-26-12-1-2-13-26/h3-11,14,17H,1-2,12-13,15-16,18H2
4.3 InChlKey
ANCFKYJMXNMYNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)N3C=CC(=CC3=O)OCC4=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
