CAS号:78708-33-5-车前子苷 - Plantagoside-科华智慧

1. 主信息

英文名:	Plantagoside
中文名:	车前子苷
CAS编号:	78708-33-5
化学分子式：	C₂₁H₂₂O₁₂
化学分子量：	466.4 g/mol
SMILES：	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	2'-O-beta-glucopyranosyl-5,7,4',5'-tetrahydroxy-flavanone 2'-O-beta-glucopyranosyl-5,7,4',5'-tetrahydroxyflavanone plantagoside

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%	720	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 -2.3778 1.1158 0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -1.1644 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3173 2.0973 0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 4.0528 -0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 -0.6148 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 2.9121 0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -0.0718 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -3.7104 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 -5.1636 -1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 -1.6569 1.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 0.3244 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 3.6770 -1.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 1.7606 -0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0423 2.8204 0.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6364 0.3685 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5824 2.3912 0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1404 0.0837 0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6260 3.3773 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 -1.4896 -0.2181 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8304 -1.8964 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.0825 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.8031 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -1.3472 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 -3.1753 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -3.3641 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -1.1875 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 0.0663 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 0.5653 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 -3.9105 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 0.7682 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 1.7872 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 2.4904 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 1.9795 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 1.7807 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 2.9867 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9596 0.2709 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 2.3187 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 0.0131 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 3.4512 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 4.3754 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9057 1.4030 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 4.2867 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 -1.4869 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.8997 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -2.8859 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -1.3867 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -0.3647 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.0310 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -3.9428 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 2.1821 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 2.5390 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -4.6793 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -5.2691 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 0.9584 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 3.8789 -2.1517 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 20 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 48 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 8 24 1 0 0 0 0 8 52 1 0 0 0 0 9 29 1 0 0 0 0 9 53 1 0 0 0 0 10 26 2 0 0 0 0 11 30 1 0 0 0 0 11 54 1 0 0 0 0 12 32 1 0 0 0 0 12 55 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 21 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 33 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2/t12-,15+,18+,19-,20+,21+/m0/s1

4.3 InChlKey

SNFFBROYEDWRGB-NHXQFOETSA-N

4.4 Canonical SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 -5.19615 2 0 0
M  V30 2 C -4.33013 1.5 0 0
M  V30 3 O -4.33013 0.5 0 0
M  V30 4 C -5.19615 2.13718e-15 0 0
M  V30 5 C -5.19615 -1 0 0
M  V30 6 C -6.06218 -1.5 0 0
M  V30 7 C -6.9282 -1 0 0
M  V30 8 C -6.9282 1.66533e-15 0 0
M  V30 9 C -6.06218 0.5 0 0
M  V30 10 C -6.06218 1.5 0 0
M  V30 11 O -6.9282 2 0 0
M  V30 12 O -7.79423 0.5 0 0
M  V30 13 O -6.06218 -2.5 0 0
M  V30 14 C -3.4641 2 0 0
M  V30 15 C -3.4641 3 0 0
M  V30 16 C -2.59808 3.5 0 0
M  V30 17 C -1.73205 3 0 0
M  V30 18 C -1.73205 2 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 O -0.866025 1.5 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C -1.73205 1.30451e-15 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 -1.57264e-15 -1 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 C 0.866025 -1.5 0 0
M  V30 28 O 0.866025 -2.5 0 0
M  V30 29 O -0.866025 -2.5 0 0
M  V30 30 O -2.59808 -1.5 0 0
M  V30 31 O -2.59808 0.5 0 0
M  V30 32 O -0.866025 3.5 0 0
M  V30 33 O -2.59808 4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 14
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 12
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 14 19
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 16 33
M  V30 21 1 17 18
M  V30 22 1 17 32
M  V30 23 2 18 19
M  V30 24 1 18 20
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
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	Asiatic Plantain Equivalent plant: Plantago major	Plantago asiatica
车前子	seed of Asiatic pantain	Semen Plantaginis
大车前	Rippleseed Plantain	Plantago major

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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