3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.4646 -0.6389 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 0.5174 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 2.8575 0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 2.8253 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 0.3448 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -2.2691 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -2.6171 1.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 -1.7732 -0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 1.7388 -0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4317 1.7744 0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5823 0.4652 -0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6928 0.4575 -0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7108 -0.7642 -0.2394 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3217 -1.9753 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 -0.1980 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 0.1059 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 -0.9064 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 -1.3449 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7156 1.1356 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 -0.9408 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 1.1143 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7494 0.0911 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 1.8415 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 1.9949 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 0.5345 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 0.3486 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 -0.9812 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4744 2.8003 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 3.6518 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 0.2820 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 -1.9173 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.6059 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2302 1.9394 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 -1.7369 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -3.0613 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 1.9058 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8334 0.0941 -0.1032 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 12 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 14 2 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 32 1 0 0 0 0
9 10 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 14 1 0 0 0 0
13 27 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
4.3 InChlKey
KUYNOZVWCFXSNE-BYNIDDHOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)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
