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
3.6526 3.0928 0.2938 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6922 -0.1083 -2.5385 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6887 -0.3066 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 -1.5902 2.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 0.7283 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -1.3707 2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 -1.5684 -0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 -1.6583 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 0.4399 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 0.4434 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 -0.3008 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 1.2301 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -0.2938 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 -1.0381 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 -1.0345 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 1.2338 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0785 -0.3247 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 2.7206 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9178 -1.6556 1.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5388 -0.5430 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -1.5474 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -0.8456 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 0.7874 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 1.8153 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9178 0.1821 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 1.5126 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 1.0663 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 0.8824 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 -1.6166 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 -1.6132 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 2.2804 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6168 0.8575 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 1.1713 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6467 3.1706 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 3.2519 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 2.9084 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -2.6395 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 -2.4314 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -1.8205 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -1.8772 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 1.0448 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9190 -0.8714 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 2.3127 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -0.7222 2.8799 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'-[(2R)-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-/m1/s1
4.3 InChlKey
SSNAPUUWBPZGOY-MRXNPFEDSA-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
