CAS号:6743-92-6-异鼠李素-3-O-半乳糖苷

1. 主信息

英文名:	Cacticin
中文名:	异鼠李素-3-O-半乳糖苷
CAS编号:	6743-92-6
化学分子式：	C₂₂H₂₂O₁₂
化学分子量：	478.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	isorhamnetin-3-O-galactoside

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	10mg	HPLC≥98%	1600	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 56 59 0 1 0 0 0 0 0999 V2000 0.4382 -2.2445 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -0.5244 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 -3.4613 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -4.6829 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -0.8046 1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -3.1893 -2.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 1.9472 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -1.8438 1.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 -1.9443 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 2.8507 -1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3639 1.9313 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 4.5320 0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -2.7663 0.0578 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2855 -3.7627 -0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5184 -1.8580 1.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0881 -3.0142 -1.1837 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2786 -1.2378 0.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0478 -3.9596 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 0.0667 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 1.3117 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 -0.7068 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -0.0320 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 1.2657 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 2.1537 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -0.6771 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 1.9281 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 2.1077 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 2.9978 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3895 -0.0127 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 1.2873 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 2.9053 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 3.7953 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.7490 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 1.8928 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 -2.1597 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -4.3501 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -2.4168 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -2.3208 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -0.5461 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -4.6324 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -4.5591 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -2.7938 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -5.1121 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -0.2212 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -2.6572 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 2.9410 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 1.4612 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 3.0449 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3577 -0.5077 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 4.4481 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 -2.3082 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1003 2.8190 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 5.0472 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 0.8789 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 2.0976 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 1.9678 -2.9384 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 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 45 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 11 30 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 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 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 32 2 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1

4.3 InChlKey

CQLRUIIRRZYHHS-UVHBULKNSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 1 0 0
M  V30 2 O 6.06218 1.5 0 0
M  V30 3 C 5.19615 1 0 0
M  V30 4 C 5.19615 8.88178e-16 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 3.4641 1.33227e-15 0 0
M  V30 7 C 3.4641 1 0 0
M  V30 8 C 4.33013 1.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 1.73205 1 0 0
M  V30 11 C 0.866025 1.5 0 0
M  V30 12 O 1.16573e-15 1 0 0
M  V30 13 C 0.866025 2.5 0 0
M  V30 14 C 1.77636e-15 3 0 0
M  V30 15 C 1.11022e-15 4 0 0
M  V30 16 C 0.866025 4.5 0 0
M  V30 17 C 1.73205 4 0 0
M  V30 18 C 1.73205 3 0 0
M  V30 19 O 2.59808 2.5 0 0
M  V30 20 O 0.866025 5.5 0 0
M  V30 21 O -0.866025 2.5 0 0
M  V30 22 O 1.73205 7.77156e-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 2.66454e-15 -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 -2.66454e-15 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 3.77476e-15 -3 0 0
M  V30 33 O 1.73205 -2 0 0
M  V30 34 O 6.06218 -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 34
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 22
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 21
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 22 23
M  V30 27 1 23 28
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 1 24 33
M  V30 31 1 25 26
M  V30 32 1 25 32
M  V30 33 1 26 27
M  V30 34 1 26 31
M  V30 35 1 27 28
M  V30 36 1 27 29
M  V30 37 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
大丽花	Aztec Dahlia	Dahlia pinnata [Syn. Dahlia variabilis]
鬼箭锦鸡儿	Shagspine Peashrub	Caragana jubata
槲寄生	Colored Mistletoe Herb	Herba Visci
菊花	Chrysanthemum Flower	Flos Chrysanthemi
沙枣	Russianolive	Elaeagnus angustifolia
山茱萸	Asiatic Cornelian Cherry Fruit	Fructus Corni
鼠曲草	Gphalii Affinis Herba	-
茵陈	Virgate Wormwood Herb	Herba Artemisiae Scopariae
茵陈蒿	Capillary Wormwood Equivalent plant: Artemisia sco	Artemisia capillaris
郁金	Tuber - root of Common Turmeric	Radix Curcumae

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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