CAS号:17680-84-1-高车前苷 - Homoplantaginin-科华智慧

1. 主信息

英文名:	Homoplantaginin
中文名:	高车前苷
CAS编号:	17680-84-1
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	荔枝草
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	6-methoxy-4',5-dihydroxyflavone-7-O-glucoside homoplantaginin

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%	1024	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 55 58 0 1 0 0 0 0 0999 V2000 -3.2151 -0.3594 -0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.5806 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3395 -2.2340 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -3.0949 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -1.3136 2.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -0.8161 -3.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -0.1085 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 3.1300 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 4.0881 -0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 3.6125 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 -3.4005 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -2.1184 0.7342 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0852 -1.8973 -0.7766 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3019 -0.9524 1.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7158 -1.5117 -1.3412 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9908 -0.5978 0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7928 -1.1719 -2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 1.0598 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 2.3451 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 0.2515 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 0.7315 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 2.0156 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 2.8281 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 2.4967 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 0.3386 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 1.5542 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -0.6414 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 3.9658 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 -0.2045 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -2.0106 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 -1.1309 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 -2.9370 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -2.4972 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 -3.0659 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8249 -1.1166 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 -0.0801 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -2.3302 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -1.4208 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -0.3192 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 -2.0224 -3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 -2.9731 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 -3.7917 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -2.0885 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -0.0649 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -0.7438 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 1.8967 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 4.3086 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 4.5313 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 4.6727 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 3.3629 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 0.8500 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -2.3813 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 -0.7758 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 -4.0000 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3712 -2.9216 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 2 0 0 0 0 11 33 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1

4.3 InChlKey

GCLAFEGUXXHIFT-IWLDQSELSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 3 0 0
M  V30 2 O 0.866025 3.5 0 0
M  V30 3 C -2.22045e-16 3 0 0
M  V30 4 C -1.11022e-16 2 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 C -1.73205 2 0 0
M  V30 7 C -1.73205 3 0 0
M  V30 8 C -0.866025 3.5 0 0
M  V30 9 O -0.866025 4.5 0 0
M  V30 10 C -2.59808 3.5 0 0
M  V30 11 O -2.59808 4.5 0 0
M  V30 12 C -3.4641 3 0 0
M  V30 13 C -3.4641 2 0 0
M  V30 14 O -2.59808 1.5 0 0
M  V30 15 C -4.33013 1.5 0 0
M  V30 16 C -4.33013 0.5 0 0
M  V30 17 C -5.19615 -3.10862e-15 0 0
M  V30 18 C -6.06218 0.5 0 0
M  V30 19 C -6.06218 1.5 0 0
M  V30 20 C -5.19615 2 0 0
M  V30 21 O -6.9282 -5.32907e-15 0 0
M  V30 22 O 0.866025 1.5 0 0
M  V30 23 C 0.866025 0.5 0 0
M  V30 24 C 1.73205 1.33227e-15 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 0.866025 -1.5 0 0
M  V30 27 C 1.44329e-15 -1 0 0
M  V30 28 O -0 -0 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 O -0.866025 -2.5 0 0
M  V30 31 O 0.866025 -2.5 0 0
M  V30 32 O 2.59808 -1.5 0 0
M  V30 33 O 2.59808 0.5 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 22
M  V30 7 2 5 6
M  V30 8 1 6 14
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 13 15
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 21
M  V30 24 2 19 20
M  V30 25 1 22 23
M  V30 26 1 23 28
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 24 33
M  V30 30 1 25 26
M  V30 31 1 25 32
M  V30 32 1 26 27
M  V30 33 1 26 31
M  V30 34 1 27 28
M  V30 35 1 27 29
M  V30 36 1 29 30
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
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
车前子	seed of Asiatic pantain	Semen Plantaginis
金银花	Honeysuckle Flower	Flos Lonicerae
芦荟	Aloe	Aloe
小蓟	Field Thistle Herb	Herba Cirsii;Herba Cirsii segeti

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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