CAS号:18490-95-4-短叶苏木酚酸 - Brevifolincarboxylic acid-科华智慧

1. 主信息

英文名:	Brevifolincarboxylic acid
中文名:	短叶苏木酚酸
CAS编号:	18490-95-4
化学分子式：	C₁₃H₈O₈
化学分子量：	292.20 g/mol
SMILES：	C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
来源：	-
结构类型：	其他酚类化合物
其它名称或标识：	7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta(c)isochromene-1-carboxylic acid brevifolincarboxylic 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%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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 29 31 0 1 0 0 0 0 0999 V2000 -1.0027 2.4393 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 1.8439 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -3.2868 0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 -2.3538 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -1.6828 1.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 3.5682 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -2.2226 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 0.1830 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -1.1262 -0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9614 0.0264 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -0.4806 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 1.2040 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 0.0194 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 0.9697 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 1.2402 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -2.0277 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -1.1414 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 2.5063 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 1.2879 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -1.0887 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 0.1223 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -1.6838 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 -0.8836 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.5573 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 2.2290 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -3.8919 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -3.0171 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -1.9921 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 1.1012 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid

4.2 InChl

InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)

4.3 InChlKey

JFJWMFPFMLRLMI-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=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 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.40487 1 0 0
M  V30 2 C 1.81708 0.190983 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 1.81708 1.80902 0 0
M  V30 6 O 2.1261 2.76007 0 0
M  V30 7 O 5.95748e-16 2 0 0
M  V30 8 C -0.866025 1.5 0 0
M  V30 9 O -1.73205 2 0 0
M  V30 10 C -0.866025 0.5 0 0
M  V30 11 C -1.73205 4.71845e-16 0 0
M  V30 12 C -1.73205 -1 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -4.92163e-16 -1 0 0
M  V30 15 C -0 -0 0 0
M  V30 16 O 0.866025 -1.5 0 0
M  V30 17 O -0.866025 -2.5 0 0
M  V30 18 O -2.59808 -1.5 0 0
M  V30 19 C 2.1261 -0.760074 0 0
M  V30 20 O 1.45697 -1.50322 0 0
M  V30 21 O 3.10425 -0.967985 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 19
M  V30 5 1 3 15
M  V30 6 2 3 4
M  V30 7 1 4 5
M  V30 8 1 4 7
M  V30 9 2 5 6
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 18
M  V30 18 1 13 14
M  V30 19 1 13 17
M  V30 20 2 14 15
M  V30 21 1 14 16
M  V30 22 2 19 20
M  V30 23 1 19 21
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
橄榄	Cabbage	Brassica oleracea var. capitata
深夜天竺葵	Reniform Pelargonium	Pelargonium reniforme

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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