CAS号:20283-92-5-迷迭香酸 - Rosmarinic acid-科华智慧

1. 主信息

英文名:	Rosmarinic acid
中文名:	迷迭香酸
CAS编号:	20283-92-5
化学分子式：	C₁₈H₁₆O₈
化学分子量：	360.3 g/mol
SMILES：	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
来源：	草珊瑚丹参积雪草紫苏多穗金粟兰
结构类型：	其他苯丙素类
其它名称或标识：	Acid, Rosemary Acid, Rosmarinic Rosemary Acid Rosmarinate rosmarinic 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	20mg	HPLC≥98%	80	点击购买	2-8℃	现货	-
科华智慧	1g	90%(HPLC)	212	点击购买	2-8℃	现货	-
科华智慧	5g	90%(HPLC)	732	点击购买	2-8℃	现货	-
科华智慧	25g	90%(HPLC)	2560	点击购买	2-8℃	现货	-
科华智慧	100g	97%(HPLC)	9600	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 42 43 0 1 0 0 0 0 0999 V2000 0.9792 -1.1027 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -4.0743 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 3.6377 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 3.6203 1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -3.6967 -1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -2.4360 1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9673 0.5661 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 2.0029 -0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -1.2373 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -1.7990 -0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8547 0.0644 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 1.2592 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 0.0397 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -3.2672 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 2.4616 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 1.2420 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 2.4530 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -1.5323 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -0.1549 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -0.7027 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -0.9087 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 -0.1519 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.5652 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 0.5716 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 1.2883 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9882 1.2916 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -1.9585 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -1.0833 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 -1.6722 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 1.2620 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 -0.8985 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 1.2207 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 0.0724 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -1.6864 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -0.7086 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 0.5761 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 1.8418 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -5.0234 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 3.4495 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 3.4199 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6766 1.1169 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 2.4366 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 14 2 0 0 0 0 6 18 2 0 0 0 0 7 24 1 0 0 0 0 7 41 1 0 0 0 0 8 26 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

4.3 InChlKey

DOUMFZQKYFQNTF-WUTVXBCWSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -8.43769e-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 -2.77556e-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 3.9968e-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 2.66454e-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 O -6.9282 2 0 0
M  V30 26 O -6.9282 -1.02141e-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 26
M  V30 6 1 4 5
M  V30 7 1 4 25
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 2 19 20
M  V30 24 1 19 24
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
柏子仁	seed of Chinese Arborvitae	Semen Biotae
薄荷	Mentha, Peppermint	herba Menthae
川木通	Armand Clematis Stem	Caulis Clematidis Armandii
大星芹	Astrantia	Astrantia major
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
回回苏梗	Crisped Common Perilla Stem	Perilla frutescens var. crispa
箭紫苏叶	Acute Common Perilla Leaf	Perilla frutescens var. acuta [Syn. Perilla frutes
辣薄荷	Pepper Mint	Mentha piperita
迷迭香	Rosemary	Rosmarinus officinalis
长柱琉璃草	Longstyle Lindelofia	Lindelofia stylosa

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型