CAS号:537-15-5-迷迭香素 - Rosmarinate-科华智慧

1. 主信息

英文名:	Rosmarinate
中文名:	迷迭香素
CAS编号:	537-15-5
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：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	50mg	98%	440	2-8°C	现货	-
科华智慧	100mg	98%	720	2-8°C	现货	-

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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 -0.9533 -1.0742 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -4.1160 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 3.5948 -0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 3.4703 1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -3.6571 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -2.3983 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3054 -0.2762 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 2.2497 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 -1.2746 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -1.8161 -0.0864 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8643 -0.0030 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 1.2182 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -0.0811 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 -3.2696 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 2.3929 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5251 1.0935 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9855 2.3304 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -1.4806 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.0059 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -0.6028 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -0.7930 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 -0.5196 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 1.2625 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 0.2350 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 2.0173 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9495 1.5036 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -2.0214 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -1.0881 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 -1.7175 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 1.2630 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -1.0398 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3847 1.0303 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 0.1654 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -1.5993 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -1.5081 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 1.7114 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 3.0059 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -5.0555 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 3.4436 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 3.2333 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 0.3794 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 3.0967 -0.9499 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

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4. 国际命名与标识

4.1 IUPAC Name

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+

4.3 InChlKey

DOUMFZQKYFQNTF-ZZXKWVIFSA-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=C1CC(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

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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

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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