CAS号:20229-56-5-绣线菊甙 - Spiraeoside-科华智慧

1. 主信息

英文名:	Spiraeoside
中文名:	绣线菊甙
CAS编号:	20229-56-5
化学分子式：	C₂₁H₂₀O₁₂
化学分子量：	464.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	quercetin-4'-glucoside spiraeoside

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥95%	2800	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 -4.0340 -0.4619 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 1.6736 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8203 1.0463 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3148 -1.7597 0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 2.6583 0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -3.1376 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 0.9957 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 1.2727 -2.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -2.3741 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -2.8857 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 -2.0954 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6219 2.5953 0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 0.5291 0.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3974 -0.8717 0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4412 1.4599 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9707 -1.3855 0.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0690 0.8089 0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7503 -2.7320 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 1.2541 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 1.0544 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 1.0291 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 0.3994 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 0.6262 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 0.6009 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.0529 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -1.3548 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -0.6017 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 0.7030 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -1.7191 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 -0.8400 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 1.7800 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 1.5463 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 0.2388 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6047 0.4834 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6473 -0.8486 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6013 1.7538 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 -1.5065 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 0.6892 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 -2.6621 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -3.5025 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9017 1.9471 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 -1.7959 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 2.4176 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 -2.4421 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 1.1989 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 0.4698 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.4327 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 1.0817 -3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 2.7994 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 0.0549 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -2.0039 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.7614 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 2.2520 0.2905 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 25 1 0 0 0 0 7 28 1 0 0 0 0 8 20 1 0 0 0 0 8 48 1 0 0 0 0 9 26 1 0 0 0 0 9 51 1 0 0 0 0 10 29 2 0 0 0 0 11 30 1 0 0 0 0 11 52 1 0 0 0 0 12 32 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 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 29 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 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

4.3 InChlKey

OIUBYZLTFSLSBY-HMGRVEAOSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)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 3.4641 -2 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 3.4641 2.77556e-16 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -2 0 0
M  V30 8 C 6.06218 -1.5 0 0
M  V30 9 C 6.9282 -2 0 0
M  V30 10 O 7.79423 -1.5 0 0
M  V30 11 C 6.9282 -3 0 0
M  V30 12 C 7.79423 -3.5 0 0
M  V30 13 C 7.79423 -4.5 0 0
M  V30 14 C 6.9282 -5 0 0
M  V30 15 C 6.06218 -4.5 0 0
M  V30 16 C 6.06218 -3.5 0 0
M  V30 17 O 5.19615 -3 0 0
M  V30 18 O 6.9282 -6 0 0
M  V30 19 O 8.66025 -3 0 0
M  V30 20 O 6.06218 -0.5 0 0
M  V30 21 O 3.4641 1 0 0
M  V30 22 O 1.73205 -5.27356e-16 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 7.9203e-16 -2 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -0.866025 -0.5 0 0
M  V30 28 O 0 0 0 0
M  V30 29 C -1.73205 -8.04912e-16 0 0
M  V30 30 O -2.59808 -0.5 0 0
M  V30 31 O -1.73205 -2 0 0
M  V30 32 O 7.43956e-16 -3 0 0
M  V30 33 O 1.73205 -2 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 22
M  V30 6 1 4 5
M  V30 7 1 4 21
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 1 8 20
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 19
M  V30 20 2 13 14
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 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
胡葱	Shallot	Allium ascalonicum
款冬花	flower bud of common coltsfoot	flos farfarae
老鹳草	All - grass of Common Heron's bill	Herba ErodiiHerba Geranii
木芙蓉花	Cottonrose Hibiscus Flower	Hibiscus mutabilis
南蛇藤叶子	Oriental Bittersweet Leaf	Celastrus orbiculatus [Syn. Celastrus articulatus
调经草	Evergreen Euonymus	Euonymus japonicus
绣线菊叶	Japanese Spiraea Leaf	Spiraea japonica

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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