3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
7.6573 2.6872 0.6777 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 -0.8560 -2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 -0.7530 -1.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5148 -1.9214 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 -1.0202 0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3601 -1.9001 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -0.8945 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 -3.1791 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -2.2065 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -0.6592 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -2.8679 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -1.6740 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 -0.2391 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -0.4673 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 0.8694 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9374 0.7334 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -0.7610 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 1.9270 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 1.6253 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 0.1616 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0290 2.8452 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2667 2.6954 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 -0.2228 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 1.3591 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5117 0.6384 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7733 2.2202 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 1.8599 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 -1.4668 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 0.0685 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 -1.2578 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5686 -3.7089 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9254 -3.8581 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 -2.9196 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 -2.6561 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 -0.1661 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 0.0553 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 -3.8091 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 -2.4742 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -2.6105 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 -1.2210 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 0.1497 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 -0.8666 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 2.0476 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 1.5077 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4683 3.6864 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8865 3.4224 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 -1.1751 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 1.6544 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2060 0.3567 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 3.1720 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
4.2 InChl
InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
4.3 InChlKey
RNRYULFRLCBRQS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CN2CC3=CC=CC=C3C2=O)CC(=O)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
