CAS号:51857-11-5-圣草酚-7-甲醚 - 7-O-Methyleriodictyol-科华智慧

1. 主信息

英文名:	7-O-Methyleriodictyol
中文名:	圣草酚-7-甲醚
CAS编号:	51857-11-5
化学分子式：	C₁₆H₁₄O₆
化学分子量：	302.28 g/mol
SMILES：	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)O)O
来源：	-
结构类型：	二氢黄酮类
其它名称或标识：	7-methoxy-5,3',4'-trihydroxyflavanone 7-O-methyl-eriodictyol 7-O-methyleriodictyol

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%	1760	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 36 38 0 1 0 0 0 0 0999 V2000 0.0325 -0.6492 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 3.1769 -0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 2.2408 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -2.4832 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 -0.5643 -2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -0.8357 0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 0.4446 0.5198 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4140 1.7450 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 0.1017 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 0.8593 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 2.0372 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 -0.4196 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 1.0182 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -1.5433 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -0.0764 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -0.0347 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.3868 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -0.1092 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -0.3914 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -0.3496 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 -0.5280 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -2.2524 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 0.5467 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 2.5766 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 1.6893 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -2.5406 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 0.0168 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 0.1013 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 0.0613 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 -0.4547 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 2.1322 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -0.4305 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -0.9228 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -1.7388 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 -1.7333 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -3.2330 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

4.3 InChlKey

DSAJORLEPQBKDA-AWEZNQCLSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)O)O

4.5 lsomeric SMILES

COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
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 1.73205 -3 0 0
M  V30 8 O 1.73205 -4 0 0
M  V30 9 C 0.866025 -2.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 O 1.73205 -1 0 0
M  V30 12 C 2.59808 -1.5 0 0
M  V30 13 C 3.4641 -1 0 0
M  V30 14 C 6.10623e-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 -8.88178e-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 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 13
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 22
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 1 10 11
M  V30 14 1 10 14
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 21
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 2 18 19
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
猫爪草	Catclaw Buttercup Root	Radix Ranunculi Terti
团级艾纳香	Glomerate Blumea	Blumea glomerata

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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