3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-4.7092 -2.4620 1.4285 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 4.3075 -1.5570 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 -0.1831 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 1.0838 0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 -1.6646 -2.4712 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4154 -1.8123 -0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 3.0356 2.2710 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.6447 4.0611 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 -0.8849 0.5064 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2512 -1.9031 -1.2677 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6932 3.4448 1.0863 N 0 3 0 0 0 0 0 0 0 0 0 0
3.9040 -2.1697 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -2.0477 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 -0.4506 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -1.8946 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 0.2256 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -0.5802 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 -2.8786 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 1.5535 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 -0.0287 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8579 -2.7699 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 2.2777 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2405 -0.4812 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -2.3935 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4467 2.5179 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 -3.0406 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 2.7224 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 -2.2880 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 3.2027 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -2.9352 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 3.4072 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -2.5588 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 3.6474 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5004 -0.0598 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -2.9053 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -2.5472 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 -2.9480 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -1.2037 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 0.2336 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7902 -1.3136 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 -3.8494 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 2.1854 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 -1.1068 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 -2.1872 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 2.1621 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -3.3340 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6928 2.5420 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -3.1456 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 3.7533 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2486 -0.3634 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8278 0.5787 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 34 2 0 0 0 0
23 43 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 33 1 0 0 0 0
31 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
M CHG 4 5 -1 7 -1 10 1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
4.2 InChl
InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9-,17-10-
4.3 InChlKey
SCKXBVLYWLLALY-CQRYCMKKSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCC(=CC2=CC(=C(C=C2)F)[N+](=O)[O-])C(=O)C(=CC3=CC(=C(C=C3)F)[N+](=O)[O-])C1
4.5 lsomeric SMILES
C=CC(=O)N1CC/C(=C/C2=CC(=C(C=C2)F)[N+](=O)[O-])/C(=O)/C(=C\C3=CC(=C(C=C3)F)[N+](=O)[O-])/C1
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
