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
0.8006 -0.5794 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 1.4232 0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 1.4118 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 -1.4054 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 2.7574 -0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -3.3023 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3233 -0.8864 -0.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 0.7666 -0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2199 -0.6736 0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9882 1.5248 0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8989 -1.3483 -0.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7350 0.7188 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7876 -2.7466 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 0.8490 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 0.4974 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 0.6212 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -0.0864 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 0.7370 2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 0.0375 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -0.3163 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 0.7943 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 -0.6778 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 1.7793 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 -1.4382 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 0.6313 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 -2.7173 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 -3.4058 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 0.8994 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -1.4134 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 2.5528 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -2.7046 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4441 0.9075 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 -0.3638 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 0.4351 3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 0.1632 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 1.8013 2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6332 -0.1353 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7480 -1.0658 0.1964 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 28 1 0 0 0 0
4 9 1 0 0 0 0
4 29 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 20 1 0 0 0 0
7 38 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 18 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 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-hydroxy-2-methylphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
4.3 InChlKey
XHEKEYHCIIMZRR-UJPOAAIJSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC1=C(C=CC(=C1)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 菜豆树 |
Asia Belltree |
Radermachera sinica |
| 红花鹿蹄草 |
Redflower Pyrola |
Pyrola incarnata |
| 鹿衔草 |
all-grass Chinese pyrola |
herba pyrolae chinensis |
| 圆叶鹿蹄草 |
European Pyrola |
Pyrola rotundifolia |
7. 相关靶点
8. 相关疾病
