CAS号:34334-69-5-线蓟素；条叶蓟素

1. 主信息

英文名:	Cirsiliol
中文名:	线蓟素；条叶蓟素
CAS编号:	34334-69-5
化学分子式：	C₁₇H₁₄O₇
化学分子量：	330.29 g/mol
SMILES：	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC
来源：	相思子
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	3',4',5-trihydroxy-6,7-dimethoxy-flavone 3',4',5-trihydroxy-6,7-dimethoxyflavone cirsiliol

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%	1840	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 38 40 0 0 0 0 0 0 0999 V2000 0.4154 0.4966 -0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 0.0324 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 2.4792 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 -2.2036 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -3.2001 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 2.4195 0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 0.4743 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -0.9038 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 0.3314 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -0.6139 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 -1.0128 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -2.0856 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 1.4678 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 0.1255 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.3631 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -0.3254 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -1.8551 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 0.9240 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.3005 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 1.1965 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -1.0280 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 0.2205 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -0.2339 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 3.2318 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 2.4324 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -2.7192 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 1.6965 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -2.2771 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -1.7955 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -2.9156 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 0.5685 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8311 -0.2835 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4353 -1.1936 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 3.6096 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 2.6207 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 4.0832 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 2.4328 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -0.3151 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 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 22 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one

4.2 InChl

InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3

4.3 InChlKey

IMEYGBIXGJLUIS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 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 C -9.4369e-16 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 3.33067e-16 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -2.59808 0.5 0 0
M  V30 21 O -2.59808 -1.5 0 0
M  V30 22 O 3.4641 -4 0 0
M  V30 23 O 5.19615 -3 0 0
M  V30 24 C 5.19615 -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 1 4 23
M  V30 7 2 5 6
M  V30 8 1 5 22
M  V30 9 1 6 12
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 14
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 21
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 2 18 19
M  V30 26 1 23 24
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
黄花蒿	Sweet Wormwood Equivalent plant: Artemisia apiacea	Artemisia annua
芦根	Reed rhizome	Rhizoma Phragmitis
马尾莲	root and rhizome of Manyleaf Meadowrue	Radix et Rhizoma Thalictri
青蒿	Sweet Wormwood Herb	Herba Artemisiae Annuae
条叶蓟	Linearleaf Thistle	Cirsium lineare
药用丹参	Medicinal Sage	Salvia officinalis

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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