3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-2.0006 -0.7395 1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 0.5864 -0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9797 1.3646 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 -1.4381 -1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 1.5817 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1189 -0.8211 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9186 -0.5394 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 0.6697 -0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0412 -0.7648 -0.2993 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8902 1.3972 0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7340 -1.4804 0.0687 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6430 0.5844 0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9865 -2.8668 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 0.5113 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 1.5350 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 -0.5890 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 0.3579 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 1.4582 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 -0.6658 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 0.2752 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 -0.4169 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 0.6608 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 -0.7593 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 2.3911 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 -1.6117 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 1.0518 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 -3.5140 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -3.3440 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 -2.8003 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 2.2731 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 -1.4751 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 2.0963 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0602 2.3942 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -1.4063 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 2.2613 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 -1.5311 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1773 1.2822 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9162 -0.2582 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2857 -0.1961 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5803 -0.9823 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 21 2 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 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 16 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetamide
4.2 InChl
InChI=1S/C14H19NO6/c1-7-11(17)12(18)13(19)14(20-7)21-9-4-2-8(3-5-9)6-10(15)16/h2-5,7,11-14,17-19H,6H2,1H3,(H2,15,16)/t7-,11-,12+,13+,14-/m0/s1
4.3 InChlKey
FBANEUHXMFEIRO-WBFOWJMUSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC(=O)N)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC(=O)N)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
