CAS号:27200-12-0-二氢杨梅素 - Dihydromyricetin-科华智慧

1. 主信息

英文名:	Dihydromyricetin
中文名:	二氢杨梅素
CAS编号:	27200-12-0
化学分子式：	C₁₅H₁₂O₈
化学分子量：	320.25 g/mol
SMILES：	C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
来源：	文冠果凤仙花显齿蛇葡萄黄蜀葵北枳椇
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	ampelopsin

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%	50	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 35 37 0 1 0 0 0 0 0999 V2000 0.4841 -0.8663 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 2.7034 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 2.8240 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 1.6937 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -0.6195 -2.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 -0.2386 2.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -3.0470 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7531 -0.6695 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 0.3142 0.4138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2449 1.5438 -0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6968 0.0505 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 1.7267 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 0.4821 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -0.7427 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 0.0255 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -0.1659 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 0.5264 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -1.9297 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -0.4084 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 -0.2172 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -0.6629 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -1.8887 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -0.4340 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 0.4592 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 1.4479 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 0.1948 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -0.1596 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -2.8842 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 3.4457 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -0.6364 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 2.4523 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 -0.7708 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 -0.0688 3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -3.7977 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 -0.6496 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 23 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1

4.3 InChlKey

KJXSIXMJHKAJOD-LSDHHAIUSA-N

4.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O

4.5 lsomeric SMILES

C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 0.5 0 0
M  V30 2 C -1.73205 1.249e-15 0 0
M  V30 3 C -1.73205 -1 0 0
M  V30 4 C -2.59808 -1.5 0 0
M  V30 5 C -3.4641 -1 0 0
M  V30 6 C -3.4641 1.72085e-15 0 0
M  V30 7 O -4.33013 0.5 0 0
M  V30 8 O -4.33013 -1.5 0 0
M  V30 9 O -2.59808 -2.5 0 0
M  V30 10 C -0.866025 0.5 0 0
M  V30 11 C -0.866025 1.5 0 0
M  V30 12 C 5.54044e-16 2 0 0
M  V30 13 O 1.05311e-15 3 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 1.73205 2 0 0
M  V30 16 C 2.59808 1.5 0 0
M  V30 17 C 2.59808 0.5 0 0
M  V30 18 C 1.73205 -4.71845e-16 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 O 3.4641 -6.10623e-16 0 0
M  V30 22 O 1.73205 3 0 0
M  V30 23 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 1 2 10
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 10 20
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 11 23
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 22
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 21
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END

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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

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6. 相关药材

中文名称	英文名称	拉丁文名称
白果	Ginkgo seed	Semen Ginkgo
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
北非雪松	Atlas Cedar	Cedrus atlantica
大叶蛇葡萄	Largeleaf Ampelopsis	Ampelopsis megalophylla
苦荞麦	Tartarian Buckwheat	Fagopyrum tataricum
秦皮	bark of Largeleaf Chinese Ash	Cortex Fraxini
日本连香树	Japanese Katsura-tree	Cercidiphyllum japonicum
桑白皮	Cortex Mori	-
五倍子	Chinese Gall	Galla Chinensis
无莿根	-	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
COL11A2	6p21.32	22251058
SPHK1	17q25.1	22251058

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8. 相关疾病

疾病名称	疾病类型	参考文献
Neoplasms	group	22251058

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