3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
2.6845 0.2728 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7627 -0.4191 0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 1.4455 1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -0.7248 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5174 2.6757 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 0.7841 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 0.1828 1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4058 -1.0074 -0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 0.6454 0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0140 0.1634 -0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2856 1.4540 0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8501 -0.5565 -1.1980 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2065 0.6803 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1865 -0.9275 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 -0.8046 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 -1.2242 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 -0.7765 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -1.5880 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -1.6159 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 -1.1682 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6196 -2.0063 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0900 0.0031 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 1.8779 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1385 2.6340 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 -0.2161 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 1.0134 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 1.7141 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -1.4874 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 1.3618 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 -0.0321 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 -1.5995 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -1.4208 -3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 1.7441 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8093 -1.4976 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 3.1873 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 -1.2712 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0675 -0.4494 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 -1.9447 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 -1.1393 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -2.9265 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 -2.2287 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 -1.0389 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2638 1.4932 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 2.5457 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3790 3.0093 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7963 1.9743 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7242 3.4788 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 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
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamate
4.2 InChl
InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21)/t9-,12-,13+,14+,15-/m0/s1
4.3 InChlKey
UNNZZQOFLFJJJZ-NBUQLFNLSA-N
4.4 Canonical SMILES
CCOC(=O)NCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)O)O)O
4.5 lsomeric SMILES
CCOC(=O)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)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
