CAS号:142998-47-8-丹酚酸D - Salvianolic acid D-科华智慧

1. 主信息

英文名:	Salvianolic acid D
中文名:	丹酚酸D
CAS编号:	142998-47-8
化学分子式：	C₂₀H₁₈O₁₀
化学分子量：	418.3 g/mol
SMILES：	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)CC(=O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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≥95%	2400	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	8000	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 48 49 0 1 0 0 0 0 0999 V2000 1.7367 1.6003 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -1.8273 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 3.7691 -1.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -3.2590 1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 -0.0016 2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -4.2277 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 4.1943 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 1.5588 -1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -2.2762 -3.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -0.6472 -2.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 1.3517 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 1.8880 -0.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3049 -0.1369 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -0.4549 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 0.7040 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -1.0257 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 -0.6231 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -1.4506 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -0.6963 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 3.3929 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 -2.4008 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 1.6218 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.9982 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 0.9864 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 -2.8870 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 0.2214 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 1.3805 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 1.4628 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 1.1709 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -1.3902 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 1.8470 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 1.5710 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 1.4439 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -0.6456 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 0.0596 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -2.4659 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -1.3238 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 2.5342 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.0422 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -2.3634 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 2.1042 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 1.1134 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 -2.2842 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 4.7441 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -2.7449 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7215 0.7385 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -4.3775 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 -2.2396 -4.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 43 1 0 0 0 0 3 20 1 0 0 0 0 3 44 1 0 0 0 0 4 21 1 0 0 0 0 4 45 1 0 0 0 0 5 26 1 0 0 0 0 5 46 1 0 0 0 0 6 25 1 0 0 0 0 6 47 1 0 0 0 0 7 20 2 0 0 0 0 8 28 2 0 0 0 0 9 30 1 0 0 0 0 9 48 1 0 0 0 0 10 30 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 30 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 21 25 2 0 0 0 0 22 27 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 24 39 1 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 29 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

4.2 InChl

InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1

4.3 InChlKey

KFCMFABBVSIHTB-WUTVXBCWSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -8.88178e-15 0 0
M  V30 3 C -6.06218 0.5 0 0
M  V30 4 C -6.06218 1.5 0 0
M  V30 5 C -5.19615 2 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -3.4641 2 0 0
M  V30 8 C -2.59808 1.5 0 0
M  V30 9 C -2.59808 0.5 0 0
M  V30 10 O -3.4641 -6.88338e-15 0 0
M  V30 11 O -1.73205 -3.77476e-15 0 0
M  V30 12 O -1.73205 2 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 O -0.866025 0.5 0 0
M  V30 15 C -2.88658e-15 2 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 0.866025 0.5 0 0
M  V30 18 C 1.73205 3.88578e-15 0 0
M  V30 19 C 1.73205 -1 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C 2.88658e-15 -1 0 0
M  V30 22 C -0 -0 0 0
M  V30 23 O 0.866025 -2.5 0 0
M  V30 24 O 2.59808 -1.5 0 0
M  V30 25 C 2.59808 0.5 0 0
M  V30 26 C 3.4641 7.54952e-15 0 0
M  V30 27 O 3.4641 -1 0 0
M  V30 28 O 4.33013 0.5 0 0
M  V30 29 O -6.9282 2 0 0
M  V30 30 O -6.9282 -1.06581e-14 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 30
M  V30 6 1 4 5
M  V30 7 1 4 29
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 1 25 26
M  V30 30 2 26 27
M  V30 31 1 26 28
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
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii

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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