3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
4.7991 -0.0070 -2.6311 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 -2.3509 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 1.8184 0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -0.3830 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -1.7529 2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 -0.8183 1.3229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2844 -0.7865 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -1.2870 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 -1.2022 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 0.8627 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -0.4032 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 0.8454 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 -0.3933 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 -0.7319 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 1.8312 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 -0.6170 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9294 0.6558 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 0.2516 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2715 1.5208 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 0.2085 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8384 1.4810 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 1.2576 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 0.1762 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 -0.0473 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -1.7625 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -1.3735 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -2.3040 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -1.4417 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -1.7376 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 -1.7073 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 2.8066 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 -1.4321 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 0.8415 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6695 0.0372 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0456 2.2669 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3171 2.2982 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8394 1.9001 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 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
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C17H15FN2O2/c18-12-5-3-4-11(8-12)9-13(19)10-20-16(21)14-6-1-2-7-15(14)17(20)22/h1-8,13H,9-10,19H2/t13-/m0/s1
4.3 InChlKey
VMLDWVQVTSBBHQ-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC(CC3=CC(=CC=C3)F)N
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C[C@H](CC3=CC(=CC=C3)F)N
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
