3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-0.5463 0.7260 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -1.4415 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 1.6358 1.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 -1.4231 -0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0957 -0.5860 -0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 -2.9326 0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 2.1524 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 3.5369 2.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -3.7464 1.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0914 2.5108 -2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4672 -1.7440 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 1.6117 -0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 -0.6325 -1.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 0.5023 0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8850 0.2296 -0.5099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6745 -0.0957 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5915 -0.0593 0.2597 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0140 -0.7045 -0.0641 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2304 1.8148 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0849 -0.1590 -0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5542 -2.1636 -0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2384 -2.2950 0.7461 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5007 1.2015 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3550 2.3349 2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -3.7160 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 2.6325 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1544 -1.3869 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 3.9652 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9695 -1.7683 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.2129 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 0.0801 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 0.4753 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 0.2201 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 -0.4048 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 2.5936 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -0.8832 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -2.5413 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 -2.0101 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 1.1046 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 1.6187 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6639 2.5405 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 1.8440 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 -4.0226 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -4.4284 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 -0.3517 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 -1.9440 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 -0.8534 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 -2.6341 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2948 2.8204 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 3.8492 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -4.6577 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 3.9459 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0053 4.7512 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 4.1859 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 -0.8773 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8996 -2.2466 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -2.4669 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 46 1 0 0 0 0
5 18 1 0 0 0 0
5 47 1 0 0 0 0
6 21 1 0 0 0 0
6 48 1 0 0 0 0
7 23 1 0 0 0 0
7 49 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 26 2 0 0 0 0
11 27 2 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
4.3 InChlKey
CDOJPCSDOXYJJF-CBTAGEKQSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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
