3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.0566 -0.6781 2.0784 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 -0.1270 -0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6234 -0.7137 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 3.3433 -0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 4.7103 1.1703 O 0 5 0 0 0 0 0 0 0 0 0 0
2.2833 4.3550 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 4.2093 0.1712 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0262 -2.2733 -0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5269 -2.0236 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 2.1196 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 1.1404 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 2.2917 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 -0.9745 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 -3.2537 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 -1.4553 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 -2.3631 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -1.5655 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 -1.2261 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 -2.1339 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 3.2379 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -1.3300 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -2.3982 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -0.0350 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 -2.1715 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 0.1916 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 -0.8766 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -2.7263 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 1.7610 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 3.0889 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 1.0812 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 1.4714 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 2.6724 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 1.3270 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2525 -2.8520 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 -3.4771 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -4.1984 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 -1.1786 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 -2.8049 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 -2.4002 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 4.2214 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 2.8348 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 -3.4164 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 0.8130 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 -3.0033 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 1.2002 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4766 -0.7000 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
4-nitrooxybutyl 2-(3-fluoro-4-phenylphenyl)propanoate
4.2 InChl
InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
4.3 InChlKey
DLWSRGHNJVLJAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[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
