3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 0 0 0 0 0 0999 V2000
8.0758 0.9876 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 -0.9528 -1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6020 4.2518 0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -3.9046 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6613 4.7281 -0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4433 1.6086 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 -2.7574 -0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3778 3.4325 -0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0700 -0.0255 0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -1.4357 -1.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 -1.1474 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0040 -0.3691 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8451 -2.5770 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1797 1.0723 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9230 -3.3635 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1036 1.8843 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9700 1.9234 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3053 3.3181 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3696 3.3229 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3018 1.8418 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1486 1.5358 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 -3.0830 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -2.3482 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 -1.5838 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -1.1866 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 -2.4827 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8158 0.9223 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 -0.4129 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -1.7774 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6706 -0.2089 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 -1.3906 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 0.1779 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4476 -1.1674 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -0.6188 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9793 -0.8697 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -0.3628 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 -2.5541 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8124 -3.0896 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 1.5682 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5812 1.0694 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 -4.3906 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3365 -3.4069 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0794 1.3892 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6921 1.9216 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -2.0589 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5647 3.5385 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9702 3.4909 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1357 4.0849 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7107 0.8259 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1682 2.0733 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0433 2.5326 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3093 0.4563 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3079 1.7985 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0199 2.0468 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -3.1393 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0474 2.7072 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5576 -0.4965 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -2.5414 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 0.2740 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 -1.8591 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 0.9406 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1926 4.7188 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 62 1 0 0 0 0
6 27 2 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 45 1 0 0 0 0
8 18 1 0 0 0 0
8 56 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 57 1 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 55 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[4-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
4.2 InChl
InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
4.3 InChlKey
WWGBHDIHIVGYLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)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
