CAS号:115841-09-3-丹酚酸C - Salvianolic acid C-科华智慧

1. 主信息

英文名:	Salvianolic acid C
中文名:	丹酚酸C
CAS编号:	115841-09-3
化学分子式：	C₂₆H₂₀O₁₀
化学分子量：	492.4 g/mol
SMILES：	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O
来源：	-
结构类型：	鞣质
其它名称或标识：	benzenepropanoic acid, alpha-(((2E)-3-(2-(3,4-dihydroxyphenyl)-7-hydroxy-4-benzofuranyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxy-, (alphaR)- salvianolic acid C

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%	720	点击购买	2-8℃	现货	-
科华智慧	50mg	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 56 59 0 1 0 0 0 0 0999 V2000 -4.4721 1.5698 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 0.2631 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 4.4067 0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.8270 -3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 0.9424 3.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -4.0701 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 -1.4316 4.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 0.3282 -3.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7678 -3.0161 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -0.9961 -2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 1.3168 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 2.2090 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 1.7954 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 0.2716 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -0.0811 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 0.0633 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -0.6133 -1.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1050 -0.4396 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 3.5597 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 -0.5750 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 3.1497 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 4.0139 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 0.8761 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 0.4254 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 -1.6265 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3795 -1.9301 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 -0.0503 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 0.9552 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 -0.6259 -3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 0.0944 2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.0547 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -1.9575 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -2.7525 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 -1.0970 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7438 -0.8726 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 -2.2238 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 1.0099 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 -0.4836 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -0.8720 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -1.6228 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 3.5628 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 5.0598 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.0573 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 1.3525 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 -2.3039 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 -2.3667 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 0.9969 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 1.7402 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5641 -2.8891 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6621 -0.4550 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 3.8946 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 -1.8282 -4.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 1.7135 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -4.5725 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 -2.2882 4.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7044 -3.7952 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 51 1 0 0 0 0 4 29 1 0 0 0 0 4 52 1 0 0 0 0 5 30 1 0 0 0 0 5 53 1 0 0 0 0 6 33 1 0 0 0 0 6 54 1 0 0 0 0 7 34 1 0 0 0 0 7 55 1 0 0 0 0 8 29 2 0 0 0 0 9 36 1 0 0 0 0 9 56 1 0 0 0 0 10 31 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 29 1 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 30 1 0 0 0 0 24 44 1 0 0 0 0 25 32 2 0 0 0 0 25 45 1 0 0 0 0 26 33 1 0 0 0 0 26 46 1 0 0 0 0 27 35 2 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 30 34 2 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 33 36 2 0 0 0 0 35 36 1 0 0 0 0 35 50 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-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid

4.2 InChl

InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1

4.3 InChlKey

GCJWPRRNLSHTRY-VURDRKPISA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.10102 -1.86603 0 0
M  V30 2 C 9.96704 -1.36603 0 0
M  V30 3 C 10.8331 -1.86603 0 0
M  V30 4 C 10.8331 -2.86603 0 0
M  V30 5 C 9.96704 -3.36603 0 0
M  V30 6 C 9.10102 -2.86603 0 0
M  V30 7 C 8.23499 -3.36603 0 0
M  V30 8 C 7.36897 -2.86603 0 0
M  V30 9 C 7.36897 -1.86603 0 0
M  V30 10 O 8.23499 -1.36603 0 0
M  V30 11 O 6.50294 -1.36603 0 0
M  V30 12 O 6.50294 -3.36603 0 0
M  V30 13 C 5.63692 -2.86603 0 0
M  V30 14 O 5.63692 -1.86603 0 0
M  V30 15 C 4.77089 -3.36603 0 0
M  V30 16 C 3.90487 -2.86603 0 0
M  V30 17 C 3.90487 -1.86603 0 0
M  V30 18 C 3.03884 -1.36603 0 0
M  V30 19 C 2.08779 -1.67504 0 0
M  V30 20 C 1.5 -0.866025 0 0
M  V30 21 O 2.08779 -0.0570084 0 0
M  V30 22 C 3.03884 -0.366025 0 0
M  V30 23 C 3.90487 0.133975 0 0
M  V30 24 C 4.77089 -0.366025 0 0
M  V30 25 C 4.77089 -1.36603 0 0
M  V30 26 O 3.90487 1.13397 0 0
M  V30 27 C 0.5 -0.866025 0 0
M  V30 28 C -1.55431e-15 -1.73205 0 0
M  V30 29 C -1 -1.73205 0 0
M  V30 30 C -1.5 -0.866025 0 0
M  V30 31 C -1 4.44089e-16 0 0
M  V30 32 C 0 0 0 0
M  V30 33 O -2.5 -0.866025 0 0
M  V30 34 O -1.5 -2.59808 0 0
M  V30 35 O 11.6991 -3.36603 0 0
M  V30 36 O 11.6991 -1.36603 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 25
M  V30 21 2 17 18
M  V30 22 1 18 22
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 1 20 27
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 23 24
M  V30 30 1 23 26
M  V30 31 2 24 25
M  V30 32 1 27 32
M  V30 33 2 27 28
M  V30 34 1 28 29
M  V30 35 2 29 30
M  V30 36 1 29 34
M  V30 37 1 30 31
M  V30 38 1 30 33
M  V30 39 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
川木通	Armand Clematis Stem	Caulis Clematidis Armandii
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
猫须草	Spicate Clerodendranthus	Clerodendranthus spicatus
南丹参	Bowley Sage	Salvia bowleyana

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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