CAS号:535-96-6-马里苷 - Marein-科华智慧

1. 主信息

英文名:	Marein
中文名:	马里苷
CAS编号:	535-96-6
化学分子式：	C₂₁H₂₂O₁₁
化学分子量：	450.4 g/mol
SMILES：	C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
来源：	-
结构类型：	查尔酮类
其它名称或标识：	marein

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≥96%	1440	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 54 56 0 1 0 0 0 0 0999 V2000 3.7282 0.5111 -0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 1.3365 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 3.3043 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -1.2485 0.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 -0.2101 2.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 2.1091 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -3.0261 -1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.4302 -1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -3.1354 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6046 0.8930 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0167 3.0291 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 1.9477 -0.6379 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0715 1.4507 0.7539 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1668 1.8514 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4420 0.0899 1.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9485 0.0846 0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7648 2.2313 -2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -1.4564 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 -2.3506 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -0.7633 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -2.5533 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -0.9657 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -1.8609 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 -2.0566 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 -0.9116 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -1.0390 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 0.0289 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4605 -0.0472 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 1.0881 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4013 0.9635 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 2.0989 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 2.0366 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2108 1.3597 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7952 2.1812 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 2.5156 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 -0.6994 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 0.7516 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 1.5633 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 3.2621 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8636 2.2122 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 3.8351 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 0.4812 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.1917 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -0.0837 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -0.4382 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -3.8418 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -3.5249 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 0.0334 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -1.9822 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 -0.8822 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 1.1666 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 2.9267 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6322 0.0839 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6394 3.6860 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 47 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

4.2 InChl

InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

XGEYXJDOVMEJNG-HTFDPZBKSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 2 0 0
M  V30 2 C 5.19615 3 0 0
M  V30 3 C 6.06218 3.5 0 0
M  V30 4 C 6.9282 3 0 0
M  V30 5 C 6.9282 2 0 0
M  V30 6 C 6.06218 1.5 0 0
M  V30 7 C 6.06218 0.5 0 0
M  V30 8 C 5.19615 -4.88498e-15 0 0
M  V30 9 C 4.33013 0.5 0 0
M  V30 10 O 4.33013 1.5 0 0
M  V30 11 C 3.4641 -3.55271e-15 0 0
M  V30 12 C 3.4641 -1 0 0
M  V30 13 C 2.59808 -1.5 0 0
M  V30 14 C 1.73205 -1 0 0
M  V30 15 C 1.73205 -3.77476e-15 0 0
M  V30 16 C 2.59808 0.5 0 0
M  V30 17 O 0.866025 -1.5 0 0
M  V30 18 C -7.77156e-16 -1 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -1.73205 -1 0 0
M  V30 21 C -1.73205 1.22125e-15 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 O -1.73205 2 0 0
M  V30 26 O -2.59808 0.5 0 0
M  V30 27 O -2.59808 -1.5 0 0
M  V30 28 O -0.866025 -2.5 0 0
M  V30 29 O 2.59808 -2.5 0 0
M  V30 30 O 4.33013 -1.5 0 0
M  V30 31 O 7.79423 3.5 0 0
M  V30 32 O 6.06218 4.5 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 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 16
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 30
M  V30 18 2 13 14
M  V30 19 1 13 29
M  V30 20 1 14 15
M  V30 21 1 14 17
M  V30 22 2 15 16
M  V30 23 1 17 18
M  V30 24 1 18 23
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 28
M  V30 28 1 20 21
M  V30 29 1 20 27
M  V30 30 1 21 22
M  V30 31 1 21 26
M  V30 32 1 22 23
M  V30 33 1 22 24
M  V30 34 1 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

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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