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
-1.1472 -0.8093 0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 0.8217 -0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 1.7589 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 -0.7817 -1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 2.8109 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0220 -3.4209 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 0.1653 -0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 1.0648 -0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2964 -0.4377 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0134 1.4504 0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9978 -1.2538 -0.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7701 0.5638 0.7986 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2627 -2.7390 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 0.6544 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -0.5903 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 1.7303 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2359 -0.7609 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 1.5598 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 0.3143 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -2.1008 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 1.3687 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 -0.6552 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4943 1.3468 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 -1.1584 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 0.8105 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 -3.1685 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 -2.9024 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 1.5291 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 -1.6829 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 3.3500 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 -4.3617 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -1.4356 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 2.7020 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 2.4062 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -2.0334 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 -2.8370 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4183 -2.4820 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 1.0150 -0.3006 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 19 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 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 20 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O7/c1-6-4-7(2-3-8(6)15)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3
4.3 InChlKey
SUSHDSMGFVANCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
-
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 |
| 鹿衔草 |
all-grass Chinese pyrola |
herba pyrolae chinensis |
7. 相关靶点
8. 相关疾病
