3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
0.9803 0.5655 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6765 -1.2226 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 1.5241 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1024 -1.4989 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -2.7709 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 3.2388 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1614 0.4613 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 -0.6900 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3905 0.7826 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2819 -1.4832 -0.2478 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0334 1.3509 0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9853 -0.7777 0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8463 2.7850 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 -1.0113 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -0.9077 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 -0.6242 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 -0.4121 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 -0.1285 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.0225 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9397 0.8415 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 -0.7973 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 0.8826 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -1.6491 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 1.3463 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -0.7844 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8828 2.8465 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 3.4556 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 -0.6897 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3090 1.4473 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 -2.6451 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 2.6312 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 -1.2232 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.7052 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4590 -0.3355 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 0.1559 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1506 -0.0154 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4775 1.6713 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9027 1.2027 -0.2148 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 8 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 36 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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
4.3 InChlKey
SIXFVXJMCGPTRB-UJPOAAIJSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)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
