CAS号:497-76-7-熊果苷（β型）

1. 主信息

英文名:	Arbutin
中文名:	熊果苷（β型）
CAS编号:	497-76-7
化学分子式：	C₁₂H₁₆O₇
化学分子量：	272.25 g/mol
SMILES：	C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
来源：	女贞胡黄连爬岩红心叶兔儿风杏香兔儿风
结构类型：	简单酚类化合物
其它名称或标识：	Arbutin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	60	点击购买	2-8℃	现货	-
科华智慧	5g	99%	56	点击购买	2-8℃	现货	-
科华智慧	25g	99%	112	点击购买	2-8℃	现货	-
科华智慧	100g	99%	336	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 35 36 0 1 0 0 0 0 0999 V2000 0.7023 0.5715 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -1.3783 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 1.3938 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -1.4451 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -2.8044 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 3.2697 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 0.7600 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.7823 0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1156 0.6856 -0.1577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9095 -1.5301 -0.2009 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7750 1.3214 0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6361 -0.7605 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6637 2.7520 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -0.8981 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.7475 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -0.4959 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -0.1894 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.0622 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.2154 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -0.8738 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 0.7571 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -1.7196 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 1.3440 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -0.7402 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 2.7893 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 3.3973 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -0.8732 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 1.3422 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -2.6576 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 2.6844 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -1.0733 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -0.6126 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -0.0761 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 0.3740 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 0.9819 -0.4989 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 27 1 0 0 0 0 3 9 1 0 0 0 0 3 28 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 29 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 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 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

4.3 InChlKey

BJRNKVDFDLYUGJ-RMPHRYRLSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -2 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 3.4641 9.99201e-16 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 O 5.19615 -2 0 0
M  V30 8 O 1.73205 2.77556e-16 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 1.58406e-15 -2 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C -0.866025 -0.5 0 0
M  V30 14 O 0 0 0 0
M  V30 15 C -1.73205 -1.16573e-15 0 0
M  V30 16 O -2.59808 -0.5 0 0
M  V30 17 O -1.73205 -2 0 0
M  V30 18 O 1.932e-15 -3 0 0
M  V30 19 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 8
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 8 9
M  V30 10 1 9 14
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 19
M  V30 14 1 11 12
M  V30 15 1 11 18
M  V30 16 1 12 13
M  V30 17 1 12 17
M  V30 18 1 13 14
M  V30 19 1 13 15
M  V30 20 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
赤芍	Red Peony root	Radix Paeoniae Rubra
川赤芍	Veitch Peony	Paeonia veitchii
菲菜	Aizoon St onecrop	Sedum aizoon
甘松	rdostachys Root	Radix seu Rhizoma rdostachyos
高丛珍珠梅	Tree Falsespiraea	Sorbaria arborea
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
厚叶岩白菜	Thickleaf Bergenia	Bergenia crassifolia
虎耳草	stem or leaf of Fung Waxplant	Herba Saxifragae
胡黄连	Picrorhizae Rhizoma	-
鸡矢藤	-	-

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型