CAS号:530-59-6-芥子酸 - Sinapinic acid-科华智慧

1. 主信息

英文名:	Sinapinic acid
中文名:	芥子酸
CAS编号:	530-59-6
化学分子式：	C₁₁H₁₂O₅
化学分子量：	224.21 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C=CC(=O)O
来源：	-
结构类型：	简单酚类化合物
其它名称或标识：	(E)-sinapic acid 2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)- 3,5-dimethoxy-4-hydroxycinnamic acid 4-hydroxy-3,5-dimethoxycinnamic acid cinnamic acid, 4-hydroxy-3,5-dimethoxy-, (E)-

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%	144	点击购买	2-8℃	现货	-
科华智慧	1g	高纯，97%	24	点击购买	2-8℃	现货	-
科华智慧	5g	高纯，97%	88	点击购买	2-8℃	现货	-
科华智慧	25g	高纯，97%	296	点击购买	2-8℃	现货	-
科华智慧	100g	高纯，97%	960	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 28 28 0 0 0 0 0 0 0999 V2000 2.7115 2.1823 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -2.5326 -0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -0.3997 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 -0.6320 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 0.7231 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.2705 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 1.1221 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -1.2563 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -0.1797 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.3471 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -1.0312 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 0.5052 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -0.3629 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 3.4796 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -3.2272 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -0.0084 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.3389 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -1.8958 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 1.4613 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -1.3120 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 0.4598 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 3.5980 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 3.7239 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 4.2008 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -3.3324 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -2.7043 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -4.2248 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -0.4284 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

4.2 InChl

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

4.3 InChlKey

PCMORTLOPMLEFB-ONEGZZNKSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C=CC(=O)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -0.5 0 0
M  V30 2 O 1.73205 -3.33067e-16 0 0
M  V30 3 C 0.866025 -0.5 0 0
M  V30 4 C 0.866025 -1.5 0 0
M  V30 5 C 5.55112e-16 -2 0 0
M  V30 6 C -0.866025 -1.5 0 0
M  V30 7 C -0.866025 -0.5 0 0
M  V30 8 C -0 -0 0 0
M  V30 9 O -1.4988e-15 1 0 0
M  V30 10 O -1.73205 4.44089e-16 0 0
M  V30 11 C -2.59808 -0.5 0 0
M  V30 12 C 4.44089e-16 -3 0 0
M  V30 13 C -0.866025 -3.5 0 0
M  V30 14 C -0.866025 -4.5 0 0
M  V30 15 O -1.73205 -5 0 0
M  V30 16 O 1.33227e-15 -5 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 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 14 16
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
川芎	Chuanxiong rhizome, Szechuan lovage root	Radix chuanxiong；Rhizoma Chuanxiong
地梢瓜	Bastardtoadflaxlike Swallowwort	Cynanchum thesioides
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
甘草节	Glycyrrhiza uralensis Fisch	-
甘草稍	tip of Licorice root	Radix Glycyrrhizae uralensis
甘草头	Rhizoma Glycyrrhizae uralensis	-
橄榄	Cabbage	Brassica oleracea var. capitata
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae
黑豆	Black bean	Semen Glycine Max

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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