CAS号:735-46-6-hamaudol - Hamaudol-科华智慧

1. 主信息

英文名:	Hamaudol
中文名:	hamaudol
CAS编号:	735-46-6
化学分子式：	C₁₅H₁₆O₅
化学分子量：	276.28 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)O)(C)C)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	hamaudol

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	979	2-8°C	现货	-
科华智慧	5mg	98%	2688	2-8°C	现货	-
科华智慧	10mg	98%	4568	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 36 38 0 1 0 0 0 0 0999 V2000 2.1967 -1.3880 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 0.7198 -1.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 -1.6646 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 2.6736 0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 2.3712 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -0.6674 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 0.7590 -0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1732 1.5511 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 0.7019 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -0.6931 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -1.5014 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -0.6544 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 1.3141 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -1.4662 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 0.5354 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.8502 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 1.1610 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -1.0785 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 0.2419 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 -2.0652 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 1.3051 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 2.4281 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 1.9004 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -2.4978 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -1.6722 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -1.0187 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -0.1545 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.6765 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -0.1538 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.5488 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 0.4577 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 2.9745 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 0.6702 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8559 -1.5799 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8218 -2.7664 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -2.6361 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

4.2 InChl

InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1

4.3 InChlKey

VOTLUFSYIRHICX-LBPRGKRZSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)O)(C)C)O

4.5 lsomeric SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O)(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -2 0 0
M  V30 2 C -4.33013 -1.5 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 C -3.4641 2.22045e-16 0 0
M  V30 5 O -3.4641 1 0 0
M  V30 6 C -2.59808 -0.5 0 0
M  V30 7 C -1.73205 -1.11022e-16 0 0
M  V30 8 C -0.866025 -0.5 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 C -1.73205 -2 0 0
M  V30 11 C -2.59808 -1.5 0 0
M  V30 12 O -3.4641 -2 0 0
M  V30 13 O -5.55112e-16 -2 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0 0 0 0
M  V30 17 O 1.73205 -0 0 0
M  V30 18 C 1.36603 -2.36603 0 0
M  V30 19 C 1.86603 -1.5 0 0
M  V30 20 O -1.73205 1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 20
M  V30 11 1 8 16
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 13
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 18
M  V30 20 1 14 19
M  V30 21 1 15 16
M  V30 22 1 15 17
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
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
马山前胡	Mashan Hogfennel	Peucedanum mashanens

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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