CAS号:7431-83-6-槲皮素-3-龙胆二糖苷 - Quercetin 3-gentiobioside-科华智慧

1. 主信息

英文名:	Quercetin 3-gentiobioside
中文名:	槲皮素-3-龙胆二糖苷
CAS编号:	7431-83-6
化学分子式：	C₂₇H₃₀O₁₇
化学分子量：	626.5 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
来源：	龙脷叶
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	quercetin 3-O-gentobioside

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%	1440	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	3200	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 74 78 0 1 0 0 0 0 0999 V2000 0.3512 1.5129 -1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 1.6842 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 1.0259 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 4.9631 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 5.2661 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 0.5136 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -1.6466 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 3.0125 -1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2876 -2.1758 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3426 -0.1780 1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0081 3.7851 0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -2.5574 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.8223 -2.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -2.8501 -2.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -6.3167 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 1.4233 3.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 0.8239 2.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 2.5677 -0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0371 3.9158 -1.0019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5521 4.1212 -0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6632 -0.6749 0.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2785 2.9017 -1.5629 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1432 -1.0404 0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4779 0.6956 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9521 0.1095 1.4146 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6421 1.4249 0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7682 1.6066 -0.9313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8272 2.2882 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 2.6069 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -0.6984 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -1.3242 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -1.3441 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -2.6464 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.7595 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -3.1870 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -3.3344 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -4.4218 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 0.0748 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -1.0589 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -4.5689 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -5.1118 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 0.6090 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 -0.5244 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 0.3094 1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 2.5378 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 3.9752 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 4.3539 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -0.7014 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 2.8686 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5533 -1.3326 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 0.6646 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 0.1924 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9565 1.3835 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 1.5860 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 2.2613 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 3.0689 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0291 2.7378 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4358 2.4928 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 4.9745 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 5.0814 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -1.6399 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 2.2102 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7465 -2.8916 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5537 -0.2422 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0398 3.8732 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -4.8410 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.3062 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -1.7077 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -5.1105 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 -0.7662 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -1.9802 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 -6.5397 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 1.7011 3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 0.5089 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 59 1 0 0 0 0 5 20 1 0 0 0 0 5 60 1 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 62 1 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 25 1 0 0 0 0 10 64 1 0 0 0 0 11 29 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 32 2 0 0 0 0 14 36 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 42 1 0 0 0 0 16 73 1 0 0 0 0 17 44 1 0 0 0 0 17 74 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 1 0 0 0 0 38 67 1 0 0 0 0 39 43 2 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 40 69 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 70 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)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

4.3 InChlKey

FDRQPMVGJOQVTL-DEFKTLOSSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 1 0 0
M  V30 2 C 7.79423 1.5 0 0
M  V30 3 C 8.66025 1 0 0
M  V30 4 C 8.66025 -4.44089e-16 0 0
M  V30 5 C 7.79423 -0.5 0 0
M  V30 6 C 6.9282 -8.88178e-16 0 0
M  V30 7 C 6.06218 -0.5 0 0
M  V30 8 C 5.19615 -1.77636e-15 0 0
M  V30 9 C 4.33013 -0.5 0 0
M  V30 10 O 3.4641 -2.66454e-15 0 0
M  V30 11 C 4.33013 -1.5 0 0
M  V30 12 C 3.4641 -2 0 0
M  V30 13 C 3.4641 -3 0 0
M  V30 14 C 4.33013 -3.5 0 0
M  V30 15 C 5.19615 -3 0 0
M  V30 16 C 5.19615 -2 0 0
M  V30 17 O 6.06218 -1.5 0 0
M  V30 18 O 4.33013 -4.5 0 0
M  V30 19 O 2.59808 -1.5 0 0
M  V30 20 O 5.19615 1 0 0
M  V30 21 C 4.33013 1.5 0 0
M  V30 22 C 4.33013 2.5 0 0
M  V30 23 C 3.4641 3 0 0
M  V30 24 C 2.59808 2.5 0 0
M  V30 25 C 2.59808 1.5 0 0
M  V30 26 O 3.4641 1 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 O 0.866025 1.5 0 0
M  V30 29 C 1.22125e-15 1 0 0
M  V30 30 C -0.866025 1.5 0 0
M  V30 31 C -1.73205 1 0 0
M  V30 32 C -1.73205 4.21885e-15 0 0
M  V30 33 C -0.866025 -0.5 0 0
M  V30 34 O 0 -0 0 0
M  V30 35 C -0.866025 -1.5 0 0
M  V30 36 O -3.77476e-15 -2 0 0
M  V30 37 O -2.59808 -0.5 0 0
M  V30 38 O -2.59808 1.5 0 0
M  V30 39 O -0.866025 2.5 0 0
M  V30 40 O 1.73205 3 0 0
M  V30 41 O 3.4641 4 0 0
M  V30 42 O 5.19615 3 0 0
M  V30 43 O 9.52628 -0.5 0 0
M  V30 44 O 9.52628 1.5 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
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 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 42
M  V30 30 1 23 24
M  V30 31 1 23 41
M  V30 32 1 24 25
M  V30 33 1 24 40
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 29 34
M  V30 39 1 29 30
M  V30 40 1 30 31
M  V30 41 1 30 39
M  V30 42 1 31 32
M  V30 43 1 31 38
M  V30 44 1 32 33
M  V30 45 1 32 37
M  V30 46 1 33 34
M  V30 47 1 33 35
M  V30 48 1 35 36
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

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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