3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
0.2251 0.5290 0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 -1.3024 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 -0.9080 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 -1.5316 1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 2.6799 -0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 2.3047 -0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 0.0890 -1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5832 -0.1184 1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 -3.9775 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -3.5067 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 3.1425 1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 2.1001 -0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 -0.0605 -0.1329 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1600 0.7469 0.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0589 -1.5130 0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4279 0.3205 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3485 -2.1102 -0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3582 1.5046 0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7281 1.2747 -0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4027 0.0420 -0.3768 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2893 -0.0951 -0.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2566 -1.1840 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6269 -3.5218 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -2.5680 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 3.1838 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 4.4794 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 -0.0485 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 0.8076 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 -2.1126 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 0.2897 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 -2.1461 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 1.6860 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 1.3472 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 0.5572 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2323 -0.2781 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0364 -1.2058 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 2.2497 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -3.5391 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 -4.2056 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -2.8600 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8790 -2.6188 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 -2.4498 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 2.7826 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 3.1556 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4882 0.1563 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 -0.1083 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 -4.8787 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 -3.4931 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 4.4032 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 4.7048 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 5.2901 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 18 1 0 0 0 0
5 43 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 21 1 0 0 0 0
8 46 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 24 1 0 0 0 0
10 48 1 0 0 0 0
11 25 2 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 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 26 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
4.2 InChl
InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1
4.3 InChlKey
HMQPEDMEOBLSQB-UITYFYQISA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)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
