CAS号:54300-65-1-6-羟栓菌酸基木犀草苷 - 6-Hydroxyluteolin 7-glucoside-科华智慧

1. 主信息

英文名:	6-Hydroxyluteolin 7-glucoside
中文名:	6-羟栓菌酸基木犀草苷
CAS编号:	54300-65-1
化学分子式：	C₂₁H₂₀O₁₂
化学分子量：	464.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)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：	-

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≥98%	1600	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	2432	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 53 56 0 1 0 0 0 0 0999 V2000 -3.4446 -0.1554 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 0.6844 1.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 -2.2097 1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -2.8971 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 -1.3254 2.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -0.4429 -3.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 0.1582 0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 3.2936 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 4.3633 -0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 3.9747 -0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -3.9057 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3891 -2.9858 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 -2.0339 0.7042 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2796 -1.7276 -0.7905 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4991 -0.8938 1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9246 -1.2779 -1.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2028 -0.4684 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0224 -0.8546 -2.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 1.2193 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 0.4376 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 2.5350 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 0.9746 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 2.2889 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 3.0750 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 2.8300 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 0.6623 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 1.9111 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -0.2968 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -1.6669 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 0.1619 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -2.5728 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -0.7439 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 -2.1112 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -2.9813 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 -0.9534 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -0.0415 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 -2.0848 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -1.2802 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -1.6773 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 -0.0086 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 -2.9301 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 -3.5875 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -2.0840 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 0.2827 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -0.5818 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 2.2988 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4319 4.1732 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 4.6216 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -2.0474 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 1.2167 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 -0.3716 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -4.3833 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2144 -2.4874 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 21 1 0 0 0 0 8 47 1 0 0 0 0 9 24 1 0 0 0 0 9 48 1 0 0 0 0 10 25 2 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1

4.3 InChlKey

HYPKUHLLPBGDLF-IAAKTDFRSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -6.66134e-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 -3.4641 3 0 0
M  V30 9 C -2.59808 3.5 0 0
M  V30 10 O -2.59808 4.5 0 0
M  V30 11 C -1.73205 3 0 0
M  V30 12 C -0.866025 3.5 0 0
M  V30 13 C -5.32907e-15 3 0 0
M  V30 14 C -3.44169e-15 2 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -1.73205 2 0 0
M  V30 17 O -2.59808 1.5 0 0
M  V30 18 O 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 1.73205 4.32987e-15 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 1.88738e-15 -1 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 O -0.866025 -2.5 0 0
M  V30 27 O 0.866025 -2.5 0 0
M  V30 28 O 2.59808 -1.5 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O 0.866025 3.5 0 0
M  V30 31 O -0.866025 4.5 0 0
M  V30 32 O -6.9282 2 0 0
M  V30 33 O -6.9282 -6.21725e-15 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 33
M  V30 6 1 4 5
M  V30 7 1 4 32
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 31
M  V30 19 2 13 14
M  V30 20 1 13 30
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 18 19
M  V30 26 1 19 24
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 20 29
M  V30 30 1 21 22
M  V30 31 1 21 28
M  V30 32 1 22 23
M  V30 33 1 22 27
M  V30 34 1 23 24
M  V30 35 1 23 25
M  V30 36 1 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
车前草	all-grass of Rippleseed plantain	Herba Plantaginis

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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