CAS号:96574-01-5-丹酚酸A - Salvianolic acid A-科华智慧

1. 主信息

英文名:	Salvianolic acid A
中文名:	丹酚酸A
CAS编号:	96574-01-5
化学分子式：	C₂₆H₂₂O₁₀
化学分子量：	494.4 g/mol
SMILES：	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O
来源：	丹参华鼠尾草云南鼠尾草
结构类型：	鞣质
其它名称或标识：	(+)-salvianolic acid A benzenepropanoic acid, alpha-(((2E)-3-(2-((1E)-2-(3,4-dihydroxyphenyl)ethenyl)-3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (alphaR)- dan phenolic acid A salvianolic acid A

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%	480	点击购买	2-8℃，充氮保存	现货	-
科华智慧	100mg	HPLC≥98%	1600	点击购买	2-8℃，充氮保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 58 60 0 1 0 0 0 0 0999 V2000 0.6001 2.5443 0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 5.1790 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -0.3416 -0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 -2.4533 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 5.2755 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 -2.3641 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 -0.8194 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 3.4626 -1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 -3.5301 -2.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -4.8200 -0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 2.7949 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 3.1245 -0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4293 1.3918 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 1.1727 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 0.3496 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 -0.3916 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 0.9866 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 4.6222 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -0.1234 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -0.9465 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -1.1830 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 -1.0099 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 1.6733 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 1.7602 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -1.2249 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 2.7998 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 -0.2363 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 2.1258 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 1.1486 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -1.5879 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -2.4261 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -2.5812 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -3.0749 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -3.3848 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -3.8786 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -4.0336 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 2.9144 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 3.5017 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 2.7240 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 2.0009 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 0.5234 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 -1.7610 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 1.8199 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 2.8412 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -1.5603 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 1.9693 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0120 1.7633 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -1.2471 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -2.0763 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 -2.9659 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 6.1495 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4479 0.5055 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -4.3777 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -2.4325 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -2.5952 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0285 -0.1290 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -4.1173 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -5.1809 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 51 1 0 0 0 0 3 19 1 0 0 0 0 3 52 1 0 0 0 0 4 21 1 0 0 0 0 4 54 1 0 0 0 0 5 18 2 0 0 0 0 6 22 1 0 0 0 0 6 55 1 0 0 0 0 7 27 1 0 0 0 0 7 56 1 0 0 0 0 8 26 2 0 0 0 0 9 34 1 0 0 0 0 9 57 1 0 0 0 0 10 36 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 33 35 2 0 0 0 0 33 50 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid

4.2 InChl

InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1

4.3 InChlKey

YMGFTDKNIWPMGF-UCPJVGPRSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 1 0 0
M  V30 2 C 9.52628 1.5 0 0
M  V30 3 C 10.3923 1 0 0
M  V30 4 C 10.3923 1.86517e-14 0 0
M  V30 5 C 9.52628 -0.5 0 0
M  V30 6 C 8.66025 1.82077e-14 0 0
M  V30 7 C 7.79423 -0.5 0 0
M  V30 8 C 6.9282 1.55431e-14 0 0
M  V30 9 C 6.9282 1 0 0
M  V30 10 O 7.79423 1.5 0 0
M  V30 11 O 6.06218 1.5 0 0
M  V30 12 O 6.06218 -0.5 0 0
M  V30 13 C 5.19615 1.19904e-14 0 0
M  V30 14 O 5.19615 1 0 0
M  V30 15 C 4.33013 -0.5 0 0
M  V30 16 C 3.4641 8.43769e-15 0 0
M  V30 17 C 3.4641 1 0 0
M  V30 18 C 2.59808 1.5 0 0
M  V30 19 C 2.59808 2.5 0 0
M  V30 20 C 3.4641 3 0 0
M  V30 21 C 4.33013 2.5 0 0
M  V30 22 C 4.33013 1.5 0 0
M  V30 23 O 3.4641 4 0 0
M  V30 24 O 1.73205 3 0 0
M  V30 25 C 1.73205 1 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C -2.05391e-15 1 0 0
M  V30 28 C -0.866025 1.5 0 0
M  V30 29 C -1.73205 1 0 0
M  V30 30 C -1.73205 -3.88578e-15 0 0
M  V30 31 C -0.866025 -0.5 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 O -2.59808 -0.5 0 0
M  V30 34 O -2.59808 1.5 0 0
M  V30 35 O 11.2583 -0.5 0 0
M  V30 36 O 11.2583 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 36
M  V30 6 1 4 5
M  V30 7 1 4 35
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 25
M  V30 24 2 19 20
M  V30 25 1 19 24
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 1 27 32
M  V30 32 2 27 28
M  V30 33 1 28 29
M  V30 34 2 29 30
M  V30 35 1 29 34
M  V30 36 1 30 31
M  V30 37 1 30 33
M  V30 38 2 31 32
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
白花丹参	Whiteflower Danshen	Salvia miltiorrhiza f. alba
白花甘西鼠尾草	Radix Salviae Przewalskii Albae	-
川木通	Armand Clematis Stem	Caulis Clematidis Armandii
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
粉芭蕉	Plantain Banana	Musa paradisiaca
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
可可	Cocoa	Theobroma cacao
牛心番荔枝	Bullocksheart Custardapple	Annona reticulata
乌头	Common Monkshood Equivalent plant: Aconitum karako	Aconitum carmichaeli
紫丹藤	Taiwan Tournefortia	Tournefortia sarmentosa

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	24486344
AKT1	14q32.33	31193821
ALOX5	10q11.21	24033467
BCL2	18q21.33	27609227
BCL2L11	2q13	31193821
BDNF	11p14.1	27609227
CDK5	7q36.1	27609227
CDK5R1	17q11.2	27609227
CTNNB1	3p22.1	27609227
DCX	Xq23	27609227

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8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Ischemia	disease	27609227
Cerebral Ischemia	disease	31193821
Inflammation	phenotype	24033467
Macular degeneration	disease	24486344
Myocardial Ischemia	disease	30361065
Pneumonia	disease	31969071
Reperfusion Injury	disease	31193821
Reperfusion Injury	disease	27609227

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