CAS号:73536-69-3-联苯双酯 - Bifendate-科华智慧

1. 主信息

英文名:	Bifendate
中文名:	联苯双酯
CAS编号:	73536-69-3
化学分子式：	C₂₀H₁₈O₁₀
化学分子量：	418.3 g/mol
SMILES：	COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
来源：	合成化合物
结构类型：	-
其它名称或标识：	7,7'-dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester alpha-diphenyldicarboxylate BDD biphenyl dimethyl-dicarboxylate dimethyl 4,4'-dimethoxy-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate

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	100mg	HPLC≥98%	144	2-8℃,避光	现货	-
科华智慧	5g	≥98%	80	2-8℃,避光	现货	-
科华智慧	25g	≥98%	320	2-8℃,避光	现货	-
科华智慧	100g	≥98%	800	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 51 0 0 0 0 0 0 0999 V2000 -1.2405 1.4861 -1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -1.4859 -1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 0.9904 -1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.9903 -1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 -1.0164 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 1.0165 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 -3.0304 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 3.0303 0.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -1.5501 2.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 1.5499 2.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -0.1590 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 0.1590 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.5061 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -0.5060 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -1.1399 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 1.1398 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.2230 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.2229 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -0.7406 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 0.7407 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -1.4290 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 1.4290 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 1.7883 -2.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -1.7882 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -1.8944 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.8943 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6396 -0.2730 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 0.2730 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -3.8595 1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 3.8593 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 -2.1956 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 2.1954 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 2.8460 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 1.6172 -3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -2.8460 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -1.6170 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5844 0.7963 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6703 -0.6094 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -0.4532 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 0.4530 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -0.7963 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 0.6093 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -4.2136 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -4.7224 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -3.3067 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 4.2134 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 4.7223 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 3.3066 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate

4.2 InChl

InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3

4.3 InChlKey

JMZOMFYRADAWOG-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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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
白茅根	Lalang Grass Rhizome	Rhizoma Imperatae
黄芪	root of Membranous Milkvetch	Radix Astragali

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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