3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-3.6571 0.9503 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 0.2716 1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 -1.3683 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1524 -1.8382 -1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 -0.4489 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 0.9699 -1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0920 -0.6506 -0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 -2.2077 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -3.1725 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 -2.5451 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -0.7605 -0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7365 -4.6297 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -4.0034 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -4.9589 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 1.9020 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 3.2578 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7007 2.1736 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9180 0.1909 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 3.8249 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1545 3.1513 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 0.6947 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 1.0328 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 1.6919 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 0.6966 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9514 1.9906 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 1.6115 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 1.9164 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 0.7856 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0172 -0.5284 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 -2.3391 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -3.0190 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 -2.9878 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -1.9110 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -2.3535 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -0.6476 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 -4.8267 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1126 -5.2896 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -4.2246 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 -4.1639 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 -5.9896 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -4.9012 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 1.5524 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 3.1943 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 3.9081 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5145 2.6531 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0890 1.2673 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0378 3.5824 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0377 4.9152 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 3.8810 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 2.6162 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 -0.2868 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 1.5859 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 0.4908 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8677 1.9774 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 0.1792 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2514 2.5031 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 2.8522 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 2.0859 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6000 0.6100 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0899 1.0808 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -0.0321 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7350 -1.5455 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 29 2 0 0 0 0
4 7 1 0 0 0 0
4 62 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 51 1 0 0 0 0
6 24 1 0 0 0 0
6 26 2 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 20 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
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl]methylamino]acetate
4.2 InChl
InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1
4.3 InChlKey
AFDPFLDWOXXHQM-NRFANRHFSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO
4.5 lsomeric SMILES
C1CCC(CC1)[C@@H](C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO
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
