3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
-3.7858 -1.2226 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 2.8300 -0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3455 1.2586 0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7336 -2.9197 0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 -0.4976 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 2.2517 -2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 0.9931 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 -4.1329 0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 -2.9512 -1.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -0.6592 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 1.7627 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 -1.1442 -0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -0.6988 -0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 0.9664 -0.3323 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0304 1.6328 0.2092 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2452 0.7111 0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6095 -0.4572 0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9372 -0.6849 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0926 -1.6525 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 -1.1057 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 2.3367 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 -1.9231 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 -1.9246 -0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3418 3.1322 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 -3.0310 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3548 1.6553 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 -0.1694 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 2.0188 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5516 0.7108 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 2.9144 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 0.9130 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 1.9327 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5411 0.6534 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 -0.4383 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7420 -0.6504 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 1.9047 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2850 -1.7742 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0078 -1.3157 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 -1.6674 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 2.5863 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0948 1.3079 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -2.9480 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 -1.5267 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4805 -3.5200 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 -2.0563 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 3.9925 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 3.4868 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 2.5052 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -0.2147 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 2.7522 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 1.1797 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 2.4599 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 -0.0799 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7504 0.2232 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 1.2659 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 3.5709 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 3.4796 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 2.6596 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -4.8390 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 25 1 0 0 0 0
8 59 1 0 0 0 0
9 25 2 0 0 0 0
10 27 2 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
13 23 1 0 0 0 0
13 27 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C17H29N3O10/c1-7(22)18-11-13(25)12(24)9(6-21)29-14(11)20-10(23)5-8(15(26)27)19-16(28)30-17(2,3)4/h8-9,11-14,21,24-25H,5-6H2,1-4H3,(H,18,22)(H,19,28)(H,20,23)(H,26,27)/t8-,9+,11+,12+,13+,14+/m0/s1
4.3 InChlKey
YVKMLCHQJOPFTE-WBXKCMFOSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)NC(=O)OC(C)(C)C)CO)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CO)O)O
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
