3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
1.9466 -2.9803 -1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 1.1611 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3880 3.5442 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -2.2522 0.7694 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 2.3825 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 2.3690 -0.7041 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -1.8306 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 -1.5312 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 -3.0763 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -0.3018 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -3.3522 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3844 0.0013 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 -2.1551 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 1.2199 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -0.9697 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 1.2565 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 -1.0328 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 0.2065 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 0.0802 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 1.3196 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5219 2.3278 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 3.6136 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -0.9578 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 -1.9764 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -1.3631 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 -2.3985 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 -3.9453 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 -2.9425 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 -0.4550 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 0.5705 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -4.2592 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -3.5113 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1357 0.1366 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0708 -0.8529 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -1.5669 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 -1.9418 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 0.3077 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 -0.0193 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 2.2132 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 2.4323 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0517 3.2765 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 2.1326 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1173 1.5611 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 4.3931 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 3.4627 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 4.0161 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7774 3.8810 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 47 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 14 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
4.2 InChl
InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
4.3 InChlKey
MXWDSZWTBOCWBK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO
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
