CAS号:3301-49-3-华良姜素 - Jaranol-科华智慧

1. 主信息

英文名:	Jaranol
中文名:	华良姜素
CAS编号:	3301-49-3
化学分子式：	C₁₇H₁₄O₆
化学分子量：	314.29 g/mol
SMILES：	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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	5mg	HPLC≥98%	1600	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 37 39 0 0 0 0 0 0 0999 V2000 -0.0152 0.9065 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -2.4594 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 2.5198 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -2.1617 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -2.9595 0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 1.5554 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -0.6796 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 0.6199 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 -0.1439 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -1.4405 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -1.7978 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 0.3019 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -0.9118 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 1.6976 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 1.4700 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 0.1678 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 0.4173 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.6081 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 0.8385 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 1.0294 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 1.1447 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -2.9393 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8705 2.2165 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 2.7129 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -0.0687 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.1934 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 0.5233 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 0.9263 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 1.2664 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -2.8292 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -2.1771 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -3.3480 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -3.7543 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1576 1.6196 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 3.1676 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 1.7496 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 1.5776 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 11 2 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one

4.2 InChl

InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3

4.3 InChlKey

BJBUTJQYZDYRMJ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -1.5 0 0
M  V30 2 O 5.19615 -1 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 4.33013 -2.5 0 0
M  V30 5 C 3.4641 -3 0 0
M  V30 6 C 2.59808 -2.5 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 O 1.73205 -1 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 0.866025 -2.5 0 0
M  V30 12 C 1.73205 -3 0 0
M  V30 13 O 1.73205 -4 0 0
M  V30 14 O -6.66134e-16 -3 0 0
M  V30 15 C -6.66134e-16 -4 0 0
M  V30 16 C 5.55112e-17 -1 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -1.73205 -1 0 0
M  V30 19 C -1.73205 -4.44089e-16 0 0
M  V30 20 C -0.866025 0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O -2.59808 0.5 0 0
M  V30 23 O 3.4641 -4 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 23
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 16
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 1 14 15
M  V30 19 1 16 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 1 19 22
M  V30 25 2 20 21
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
豆蔻	Round Cardamon Fruit	Fructus Amomi Rotundus
甘草	Root of Ural Licorice	Radix Glycyrrhizae
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
谷精草	Pipewort Flower	Flos Eriocauli
广枣	fruit of Axillary choerospondias	Fructus Choerospondiatis
红豆蔻	Galanga Galangal Fruit	Fructus Galangae
黄芪	root of Membranous Milkvetch	Radix Astragali
黄药子	rhizome of Airpotato Yam	Rhizoma Dioscoreae bulbiferae
苦楝皮	Meliae Cortex	-
南川冠唇花	Prain Microtoena	Microtoena prainiana

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型