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
3.7972 1.7214 -2.5871 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 2.0954 1.8805 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7510 -0.4826 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 -2.9395 -0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 0.4690 -0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -2.8334 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 -1.2129 0.9281 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 -1.2385 1.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 0.8034 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 0.7600 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 -0.3344 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 2.0712 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3915 -0.4211 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 -1.5156 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 -1.5589 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5562 1.9753 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -0.3198 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 3.0867 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -1.9959 0.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5790 -0.6157 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5460 -2.0823 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 0.1167 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -0.0737 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 1.2007 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 1.3913 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 1.9332 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 2.5137 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 1.8922 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -2.4092 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -2.4856 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6222 2.6363 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5830 1.7095 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1768 2.5296 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 2.6730 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 3.9732 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 3.4220 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 -2.2659 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -1.8495 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 -0.6394 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 -0.2921 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -0.6318 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0152 -1.3788 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9551 2.9255 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -3.8265 -0.0351 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'-[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)
4.3 InChlKey
SSNAPUUWBPZGOY-UHFFFAOYSA-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
-
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
