CAS号:99353-00-1-迷迭香酸甲酯 - Methyl rosmarinate-科华智慧

1. 主信息

英文名:	Methyl rosmarinate
中文名:	迷迭香酸甲酯
CAS编号:	99353-00-1
化学分子式：	C₁₉H₁₈O₈
化学分子量：	374.3 g/mol
SMILES：	COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)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≥98%	1280	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 45 46 0 1 0 0 0 0 0999 V2000 1.1195 1.5644 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 2.4027 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -3.4320 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 1.7318 1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -4.2353 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 1.7276 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7565 -0.8290 -1.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1663 -0.5400 1.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 0.8733 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 1.9324 -0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9621 -0.4943 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.3374 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -0.8804 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 2.0077 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -2.6009 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 -2.1437 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -3.0040 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 1.5013 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5609 0.5693 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 1.1082 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 0.9654 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 0.0531 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 0.7208 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7748 -0.3223 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 0.3458 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 -0.1758 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 2.4916 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 0.7970 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 1.1556 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 2.9292 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -1.0466 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0407 -0.2302 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -2.4462 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.9271 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 1.1349 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 -0.0629 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 1.1416 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -4.2611 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 0.4663 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -4.3393 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 1.5183 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3418 3.2489 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 2.7909 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4370 -0.8570 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7481 -0.8794 0.7790 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 27 1 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 6 18 2 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 26 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 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 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 33 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 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate

4.2 InChl

InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1

4.3 InChlKey

XHALVRQBZGZHFE-BBOMDTFKSA-N

4.4 Canonical SMILES

COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O

4.5 lsomeric SMILES

COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -3.5 0 0
M  V30 2 O 3.4641 -3 0 0
M  V30 3 C 3.4641 -2 0 0
M  V30 4 O 4.33013 -1.5 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 C 3.4641 2.22045e-16 0 0
M  V30 8 C 4.33013 -0.5 0 0
M  V30 9 C 5.19615 -8.88178e-16 0 0
M  V30 10 C 5.19615 1 0 0
M  V30 11 C 4.33013 1.5 0 0
M  V30 12 C 3.4641 1 0 0
M  V30 13 O 6.06218 1.5 0 0
M  V30 14 O 6.06218 -0.5 0 0
M  V30 15 O 1.73205 -2 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 O 0.866025 -0.5 0 0
M  V30 18 C 0 -2 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C -1.73205 -1.22125e-15 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -1.05471e-15 1 0 0
M  V30 25 C 0 0 0 0
M  V30 26 O -0.866025 2.5 0 0
M  V30 27 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 15
M  V30 7 1 6 7
M  V30 8 1 7 12
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 14
M  V30 13 1 10 11
M  V30 14 1 10 13
M  V30 15 2 11 12
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 16 18
M  V30 19 2 18 19
M  V30 20 1 19 20
M  V30 21 1 20 25
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 2 22 23
M  V30 25 1 22 27
M  V30 26 1 23 24
M  V30 27 1 23 26
M  V30 28 2 24 25
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
刺槐花	Black Locust Flower	Robinia pseudoacacia
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
甘青青兰	all-grass of Tangut Dragonhead	Herba Dracocephali tangutici
连钱草	Glechomae Herba	-
猫须草	Spicate Clerodendranthus	Clerodendranthus spicatus

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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