CAS号:143016-74-4-槲皮素 3-O-葡萄糖基（1→2）鼠李糖苷 - quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside-科华智慧

1. 主信息

英文名:	quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside
中文名:	槲皮素 3-O-葡萄糖基（1→2）鼠李糖苷
CAS编号:	143016-74-4
化学分子式：	C₂₇H₃₀O₁₆
化学分子量：	610.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
来源：	-
结构类型：	-
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	10mg	HPLC≥98%	2048	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 73 77 0 1 0 0 0 0 0999 V2000 1.9943 2.1762 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 0.0262 0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 2.4427 0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 0.6150 -1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 3.3163 -2.6212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 4.9132 -2.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 3.2552 0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 1.4318 2.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 -1.2145 1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -2.3732 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -2.2614 0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -1.5206 -2.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 -4.0550 -1.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -6.8889 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 2.2871 3.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 2.8552 1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 1.7203 -1.0918 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8363 2.8356 -2.1073 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1858 1.3908 -0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0733 3.9956 -1.4665 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0893 1.9377 1.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3254 1.0590 1.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2069 1.3058 -0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9435 -0.4175 1.3436 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1842 3.4725 -0.7582 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0089 -0.8206 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5208 -2.2580 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 4.5721 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -0.6704 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -0.9861 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -1.7469 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -3.1004 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 0.0201 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 -3.2871 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -4.1837 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 -4.5606 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 0.6888 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 0.3047 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -5.4567 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -5.6450 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 1.6417 1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 1.2573 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 1.9258 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 0.8748 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 2.4419 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 1.4845 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 4.5218 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 2.0282 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 1.2216 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.6678 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -0.5833 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 3.0739 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 -0.7430 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -2.9856 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 -2.4964 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 4.1602 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 5.3692 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 5.0093 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 4.0363 -3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 5.7208 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 3.1962 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 0.8479 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 -1.0653 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -2.5118 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -4.7098 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 0.4719 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -0.2080 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -6.3009 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 1.4746 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -3.1447 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -7.5182 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 3.1297 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0132 2.9762 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 59 1 0 0 0 0 6 20 1 0 0 0 0 6 60 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 24 1 0 0 0 0 9 63 1 0 0 0 0 10 27 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 70 1 0 0 0 0 14 40 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 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1

4.3 InChlKey

DFNXNCCYQRPZMD-ZDOVWLMSSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -0.5 0 0
M  V30 2 C 3.4641 4.44089e-16 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 1.73205 2.22045e-16 0 0
M  V30 5 C 1.73205 1 0 0
M  V30 6 C 2.59808 1.5 0 0
M  V30 7 O 3.4641 1 0 0
M  V30 8 O 2.59808 2.5 0 0
M  V30 9 C 3.4641 3 0 0
M  V30 10 C 3.4641 4 0 0
M  V30 11 O 4.33013 4.5 0 0
M  V30 12 C 5.19615 4 0 0
M  V30 13 C 6.06218 4.5 0 0
M  V30 14 C 6.9282 4 0 0
M  V30 15 C 6.9282 3 0 0
M  V30 16 C 6.06218 2.5 0 0
M  V30 17 C 5.19615 3 0 0
M  V30 18 C 4.33013 2.5 0 0
M  V30 19 O 4.33013 1.5 0 0
M  V30 20 O 6.06218 1.5 0 0
M  V30 21 O 7.79423 4.5 0 0
M  V30 22 C 2.59808 4.5 0 0
M  V30 23 C 1.73205 4 0 0
M  V30 24 C 0.866025 4.5 0 0
M  V30 25 C 0.866025 5.5 0 0
M  V30 26 C 1.73205 6 0 0
M  V30 27 C 2.59808 5.5 0 0
M  V30 28 O -7.10543e-15 6 0 0
M  V30 29 O -2.88658e-15 4 0 0
M  V30 30 O 0.866025 1.5 0 0
M  V30 31 C 7.21645e-16 1 0 0
M  V30 32 C -0.866025 1.5 0 0
M  V30 33 C -1.73205 1 0 0
M  V30 34 C -1.73205 5.55112e-16 0 0
M  V30 35 C -0.866025 -0.5 0 0
M  V30 36 O -0 -0 0 0
M  V30 37 C -0.866025 -1.5 0 0
M  V30 38 O -1.73205 -2 0 0
M  V30 39 O -2.59808 -0.5 0 0
M  V30 40 O -2.59808 1.5 0 0
M  V30 41 O -0.866025 2.5 0 0
M  V30 42 O 0.866025 -0.5 0 0
M  V30 43 O 2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 43
M  V30 6 1 4 5
M  V30 7 1 4 42
M  V30 8 1 5 6
M  V30 9 1 5 30
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 18
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 22
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 20
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 22 27
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 28
M  V30 35 2 26 27
M  V30 36 1 30 31
M  V30 37 1 31 36
M  V30 38 1 31 32
M  V30 39 1 32 33
M  V30 40 1 32 41
M  V30 41 1 33 34
M  V30 42 1 33 40
M  V30 43 1 34 35
M  V30 44 1 34 39
M  V30 45 1 35 36
M  V30 46 1 35 37
M  V30 47 1 37 38
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