3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
-0.7850 2.2898 1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 3.7013 -1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 0.5256 -1.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 1.0043 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -2.9662 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5451 0.1003 0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -0.7418 0.5627 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -0.3761 0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 -2.7661 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 1.0649 -0.4134 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7790 2.4453 0.2573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3766 3.3756 -0.1318 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7491 2.7596 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 0.5142 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 1.2838 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 -1.1630 0.4975 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4568 -2.5781 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -0.0922 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 0.6395 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 -3.1035 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 -2.6572 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1749 0.2697 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 -1.1586 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 -2.3711 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 1.1692 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 2.8868 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 4.3189 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 2.9121 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 3.2766 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 -0.5410 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 -0.4291 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 -1.2185 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 -3.2679 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 3.1726 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 4.3253 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5772 -1.5434 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 -4.1531 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 -3.0431 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 -2.5381 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 -2.3731 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 -3.6836 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5592 -2.0175 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 -0.5958 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5867 1.1713 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9198 -0.1112 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 0.5716 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4456 -1.4914 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 -0.5360 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7981 -3.5761 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5021 -2.2741 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 34 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 24 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 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
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
4.2 InChl
InChI=1S/C15H26N4O5/c1-7(2)12(17-3)15(24)19-9-4-8(5-10(20)13(9)22)14(23)18-6-11(16)21/h4,7,9-10,12-13,17,20,22H,5-6H2,1-3H3,(H2,16,21)(H,18,23)(H,19,24)/t9-,10-,12+,13-/m1/s1
4.3 InChlKey
UPLNRXIAJBIVIT-VCDKRKBESA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)N[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)NCC(=O)N)NC
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
