CAS号:174591-47-0-迷迭香酸乙酯 - Ethyl rosmarinate-科华智慧

1. 主信息

英文名:	Ethyl rosmarinate
中文名:	迷迭香酸乙酯
CAS编号:	174591-47-0
化学分子式：	C₂₀H₂₀O₈
化学分子量：	388.4 g/mol
SMILES：	CCOC(=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	20mg	HPLC≥98%	1920	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 0.8108 -0.8702 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -2.9843 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -3.3931 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 4.3469 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 4.9579 1.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 -1.4832 1.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 1.4431 -1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7866 0.3953 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -0.2990 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -1.1705 -0.1255 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2026 1.1044 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 2.0937 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 1.4111 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -2.6423 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 3.3896 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 2.7070 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 3.6963 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -1.0738 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -4.3474 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -0.7097 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -0.5019 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -0.8229 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 -4.5628 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 0.3274 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 -1.0270 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 0.6316 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2271 -0.7229 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4946 0.1065 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -0.7261 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 -0.2523 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -1.0005 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 1.8532 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 0.6480 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 2.9321 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -5.0082 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -4.5659 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -0.3800 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -1.1848 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -3.8953 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 -4.3309 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -5.5971 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 0.7685 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 3.9536 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 -1.6760 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 4.9833 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0367 -1.1390 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 1.7108 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3772 -0.0549 0.2523 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 19 1 0 0 0 0 3 14 2 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 18 2 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 28 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 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 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C20H20O8/c1-2-27-20(26)18(11-13-4-7-15(22)17(24)10-13)28-19(25)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3/b8-5+/t18-/m1/s1

4.3 InChlKey

ROJRNQOAUDCMES-KRZKXXONSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CCOC(=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 28 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 3 0 0
M  V30 2 C -2.59808 3.5 0 0
M  V30 3 O -3.4641 3 0 0
M  V30 4 C -3.4641 2 0 0
M  V30 5 O -4.33013 1.5 0 0
M  V30 6 C -2.59808 1.5 0 0
M  V30 7 C -2.59808 0.5 0 0
M  V30 8 C -3.4641 1.55431e-15 0 0
M  V30 9 C -3.4641 -1 0 0
M  V30 10 C -4.33013 -1.5 0 0
M  V30 11 C -5.19615 -1 0 0
M  V30 12 C -5.19615 -0 0 0
M  V30 13 C -4.33013 0.5 0 0
M  V30 14 O -6.06218 -1.5 0 0
M  V30 15 O -4.33013 -2.5 0 0
M  V30 16 O -1.73205 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 O -0.866025 0.5 0 0
M  V30 19 C 1.44329e-15 2 0 0
M  V30 20 C 0.866025 1.5 0 0
M  V30 21 C 0.866025 0.5 0 0
M  V30 22 C 1.73205 8.88178e-16 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 1.33227e-15 -1 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 O 0.866025 -2.5 0 0
M  V30 28 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 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 16
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 2 8 9
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 10 15
M  V30 14 1 11 12
M  V30 15 1 11 14
M  V30 16 2 12 13
M  V30 17 1 16 17
M  V30 18 2 17 18
M  V30 19 1 17 19
M  V30 20 2 19 20
M  V30 21 1 20 21
M  V30 22 1 21 26
M  V30 23 2 21 22
M  V30 24 1 22 23
M  V30 25 2 23 24
M  V30 26 1 23 28
M  V30 27 1 24 25
M  V30 28 1 24 27
M  V30 29 2 25 26
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
半边莲	Chinese Lobelia Herb	Herba Lobeliae Chinensis
猫须草	Spicate Clerodendranthus	Clerodendranthus spicatus
长柱琉璃草	Longstyle Lindelofia	Lindelofia stylosa

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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