CAS号:2239-88-5-3,3’-O-二甲基鞣花酸 - 3,3'-Di-O-methylellagic acid-科华智慧

1. 主信息

英文名:	3,3'-Di-O-methylellagic acid
中文名:	3,3’-O-二甲基鞣花酸
CAS编号:	2239-88-5
化学分子式：	C₁₆H₁₀O₈
化学分子量：	330.24 g/mol
SMILES：	COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
来源：	红蓼
结构类型：	鞣质
其它名称或标识：	3,3'-di-O-methylellagic acid

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%	1344	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 34 37 0 0 0 0 0 0 0999 V2000 -1.4066 2.1067 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -2.0261 0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.2257 0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 -1.1450 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -1.4914 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 1.5719 0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 3.8344 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -3.7537 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -0.1962 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 0.2767 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -1.5601 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 1.6407 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 0.7209 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -0.6404 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 0.3117 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 -0.2311 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -1.9923 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 2.0728 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 2.6283 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -2.5478 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 -1.0541 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 1.1347 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9359 1.1790 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -2.0654 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -3.0539 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 3.1327 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 -2.4639 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 0.7951 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 0.7822 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 2.2009 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 0.5850 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.2585 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -1.6678 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -3.0129 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

4.2 InChl

InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3

4.3 InChlKey

KLAGYIBJNXLDTL-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)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 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.433585 -4.50834 0 0
M  V30 2 O -0.0246958 -3.70322 0 0
M  V30 3 C -0.0190206 -2.77683 0 0
M  V30 4 C -0.820045 -2.30929 0 0
M  V30 5 C -0.813225 -1.37703 0 0
M  V30 6 C -0.00747053 -0.919868 0 0
M  V30 7 C 0.791464 -1.39498 0 0
M  V30 8 C 0.786734 -2.31967 0 0
M  V30 9 O 1.58019 -2.78512 0 0
M  V30 10 C 2.38151 -2.33048 0 0
M  V30 11 O 3.17725 -2.80358 0 0
M  V30 12 C 2.39824 -1.40536 0 0
M  V30 13 C 3.204 -0.9482 0 0
M  V30 14 C 3.19882 -0.0163546 0 0
M  V30 15 C 2.40979 0.451607 0 0
M  V30 16 C 1.60404 -0.00555128 0 0
M  V30 17 C 1.59279 -0.940331 0 0
M  V30 18 O 0.801327 0.454646 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -0.795739 0.473102 0 0
M  V30 21 O 2.41862 1.36893 0 0
M  V30 22 C 1.81415 2.05898 0 0
M  V30 23 O 4.00139 0.443716 0 0
M  V30 24 O -1.62261 -2.76936 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 24
M  V30 7 2 5 6
M  V30 8 1 6 19
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 23
M  V30 21 1 15 16
M  V30 22 1 15 21
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 21 22
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
大花紫薇	Queen Crapemyrtle	Lagerstroemia speciosa
大蓟	Peking spurge root	Radix euphorbiae pekinensis
大蓟	Peking Euphorbia	Euphorbia pekinensis
广枣	fruit of Axillary choerospondias	Fructus Choerospondiatis
京大戟	Peking Euphorbia Root	Radix Euphorbiae Pekinensis
使君子	fruit of Rangooncreeper	Fructus Quisqualis
石榴种子	Pomegranate Seed	Punica granatum
水红花子	Prince's-feather Fruit	Fructus Polygoni Orientalis

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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