3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
3.8003 1.7183 -2.5884 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3232 2.0957 1.8801 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7515 -0.4841 -0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7227 -2.9394 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 0.4693 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -2.8331 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 -1.2124 0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 -1.2381 1.0438 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 0.8039 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 0.7605 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -0.3338 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 2.0712 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3920 -0.4206 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 -1.5149 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -1.5584 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5567 1.9756 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -0.3193 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 3.0871 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 -1.9957 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5785 -0.6156 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -2.0820 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 0.1176 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 -0.0748 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 1.1991 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 1.3915 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 1.9322 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 2.5137 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 1.8918 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 -2.4086 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1331 -2.4852 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6213 2.6381 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5839 1.7100 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1778 2.5281 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 3.4228 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 3.9733 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 2.6737 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -2.2655 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0738 -1.8489 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 -0.6390 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 -0.2903 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 -0.6336 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0156 -1.3804 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 2.9239 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -3.8263 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 17 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide
4.2 InChl
InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
4.3 InChlKey
SSNAPUUWBPZGOY-INIZCTEOSA-N
4.4 Canonical SMILES
CCC1=C(C=CC(=C1C)O)C(=O)NNC(=O)C(C2=CC(=CC(=C2)F)F)O
4.5 lsomeric SMILES
CCC1=C(C=CC(=C1C)O)C(=O)NNC(=O)[C@H](C2=CC(=CC(=C2)F)F)O
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
