3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
-0.1155 -0.7290 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8660 -0.2957 -1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3523 -2.1235 0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 -0.2380 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 -0.1391 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8384 0.2969 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 0.5324 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 -0.1256 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 -0.3988 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 0.8434 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 0.2314 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 0.2078 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 -0.3520 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 1.5948 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1554 -0.5975 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 -1.1645 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 1.0277 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3217 0.7822 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4473 -0.9564 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 3.0699 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3288 -1.4662 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2880 0.8752 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 1.4240 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -0.5095 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8528 -0.9938 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 -0.7347 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 -1.3102 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 1.6995 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8108 1.2509 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 0.5417 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 1.1098 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 -2.2407 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 1.6809 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3078 1.2235 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 0.8091 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 3.6058 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2650 3.4188 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5533 3.3398 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7913 -1.8119 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0804 -0.9260 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0308 -2.3394 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4546 0.8117 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9020 -1.1245 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 12 2 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 43 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-(hydroxyamino)-6-oxohexoxy]-3,5-dimethylbenzamide
4.2 InChl
InChI=1S/C15H22N2O4/c1-11-8-12(2)10-13(9-11)15(19)17-21-7-5-3-4-6-14(18)16-20/h8-10,20H,3-7H2,1-2H3,(H,16,18)(H,17,19)
4.3 InChlKey
VRYZCEONIWEUAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C(=O)NOCCCCCC(=O)NO)C
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
