CAS号:117405-51-3-(E)-阿魏酸-4-O-葡萄糖苷

1. 主信息

英文名:	Lavandoside
中文名:	(E)-阿魏酸-4-O-葡萄糖苷
CAS编号:	117405-51-3
化学分子式：	C₁₆H₂₀O₉
化学分子量：	356.32 g/mol
SMILES：	COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
来源：	木贼
结构类型：	简单苯丙素类
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	25mg	HPLC≥98%	480	点击购买	RT	现货	-
科华智慧	50mg	97%	560	点击购买	RT	现货	-
科华智慧	100mg	97%	864	点击购买	RT	现货	-
科华智慧	250mg	97%	1608	点击购买	RT	现货	-
科华智慧	1g	97%	3968	点击购买	RT	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 1.9615 -0.4832 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 1.5969 -0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 0.5358 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -2.2418 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 2.0135 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -3.0163 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 2.0153 2.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 -1.7736 -1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 -0.4001 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 0.0026 -0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2780 -1.1432 0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4562 1.1061 -0.6966 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8154 -1.5944 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0415 0.5311 -0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5478 -2.6568 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 1.2737 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 1.4835 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 0.7314 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.1485 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 0.3960 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 0.6046 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 0.2548 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 1.1008 2.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 -0.6027 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 -0.8825 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -0.3625 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -0.8201 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 1.6862 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.0129 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 0.1129 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 -2.2774 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -3.5561 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4378 -0.1914 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.5401 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 1.5165 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -2.2088 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 0.5833 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 1.3152 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -0.0022 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 0.7296 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 0.8524 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.1878 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 1.5906 3.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 -1.1277 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7336 -1.9942 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 8 45 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

4.2 InChl

InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1

4.3 InChlKey

IEMIRSXOYFWPFD-BJGSYIFTSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -3 0 0
M  V30 2 O 2.59808 -2.5 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 1.73205 -1 0 0
M  V30 5 C 1.73205 -0 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 3.4641 8.88178e-16 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 C 4.33013 0.5 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 C 3.4641 2 0 0
M  V30 12 O 3.4641 3 0 0
M  V30 13 O 2.59808 1.5 0 0
M  V30 14 O 0.866025 -1.5 0 0
M  V30 15 C 8.88178e-16 -1 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -1.73205 -1 0 0
M  V30 18 C -1.73205 -8.88178e-16 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 O 0 0 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 O -1.73205 2 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 O -2.59808 -1.5 0 0
M  V30 25 O -0.866025 -2.5 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 14
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 14 15
M  V30 16 1 15 20
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 16 25
M  V30 20 1 17 18
M  V30 21 1 17 24
M  V30 22 1 18 19
M  V30 23 1 18 23
M  V30 24 1 19 20
M  V30 25 1 19 21
M  V30 26 1 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