CAS号:32453-36-4-槲皮素-3-O-新橙皮苷 - Quercetin 3-neohesperidoside-科华智慧

1. 主信息

英文名:	Quercetin 3-neohesperidoside
中文名:	槲皮素-3-O-新橙皮苷
CAS编号:	32453-36-4
化学分子式：	C₂₇H₃₀O₁₆
化学分子量：	610.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
来源：	东方香蒲
结构类型：	黄酮醇类/二氢黄酮醇类
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	1mg	HPLC≥98%	800	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	2688	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 2.3944 -1.1072 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -2.4314 -0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.6962 2.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 -0.4476 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -4.0198 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -5.1948 -1.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 -1.2869 1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 1.1428 -0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 2.7330 1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -3.5795 -1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 1.9441 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -1.3804 1.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 -1.2270 2.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4467 2.3717 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 4.4649 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 3.6621 -2.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 -2.0933 0.0969 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6842 -3.2857 -0.8076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4872 -4.2316 -0.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4616 -1.3212 0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0334 -1.4535 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7726 -0.8280 0.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7908 -3.4571 -1.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7960 0.6992 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4637 1.3261 1.5282 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1594 0.7324 2.0784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0184 -4.3626 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 1.2186 3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 0.1765 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 1.2736 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 -0.3840 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 0.3241 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 1.9017 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 1.4564 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -0.1266 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 2.1469 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 2.8980 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.5000 -2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3222 0.5654 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 1.7000 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 3.4922 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 2.0944 -2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 3.0903 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -2.4209 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -2.9400 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 -4.7771 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -2.3806 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -0.9979 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -1.2534 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -2.9891 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.0479 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 1.1661 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 1.0268 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -4.8141 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 -5.1594 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 2.3008 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 0.9558 4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 0.7316 3.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -4.7735 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 -4.7202 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -1.0467 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 0.8026 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2727 3.1437 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.8724 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 3.0305 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 3.2168 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.7326 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 0.2285 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 1.7781 -3.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 -1.3657 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2432 3.1291 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 4.5192 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 4.5285 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 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 19 1 0 0 0 0 6 60 1 0 0 0 0 7 22 1 0 0 0 0 7 61 1 0 0 0 0 8 24 1 0 0 0 0 8 62 1 0 0 0 0 9 25 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 21 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 23 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 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 25 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 28 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,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)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

FYBMGZSDYDNBFX-GXPPAHCZSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)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 2.59808 5.5 0 0
M  V30 2 C 2.59808 4.5 0 0
M  V30 3 C 3.4641 4 0 0
M  V30 4 C 3.4641 3 0 0
M  V30 5 C 2.59808 2.5 0 0
M  V30 6 C 1.73205 3 0 0
M  V30 7 O 1.73205 4 0 0
M  V30 8 O 0.866025 2.5 0 0
M  V30 9 C 5.3912e-15 3 0 0
M  V30 10 C 6.52213e-15 4 0 0
M  V30 11 C -0.866025 4.5 0 0
M  V30 12 C -1.73205 4 0 0
M  V30 13 O -1.73205 3 0 0
M  V30 14 C -0.866025 2.5 0 0
M  V30 15 O -0.866025 1.5 0 0
M  V30 16 C -1.73205 1 0 0
M  V30 17 C -1.73205 3.4972e-15 0 0
M  V30 18 O -2.59808 -0.5 0 0
M  V30 19 C -3.4641 6.99441e-15 0 0
M  V30 20 C -4.33013 -0.5 0 0
M  V30 21 C -5.19615 8.71525e-15 0 0
M  V30 22 C -5.19615 1 0 0
M  V30 23 C -4.33013 1.5 0 0
M  V30 24 C -3.4641 1 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 O -2.59808 2.5 0 0
M  V30 27 O -4.33013 2.5 0 0
M  V30 28 O -6.06218 -0.5 0 0
M  V30 29 C -0.866025 -0.5 0 0
M  V30 30 C -0.866025 -1.5 0 0
M  V30 31 C -4.48231e-15 -2 0 0
M  V30 32 C 0.866025 -1.5 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 C 0 -0 0 0
M  V30 35 O 1.73205 -2 0 0
M  V30 36 O -6.50142e-15 -3 0 0
M  V30 37 C -2.59808 4.5 0 0
M  V30 38 O -2.59808 5.5 0 0
M  V30 39 O -0.866025 5.5 0 0
M  V30 40 O 0.866025 4.5 0 0
M  V30 41 O 2.59808 1.5 0 0
M  V30 42 O 4.33013 2.5 0 0
M  V30 43 O 4.33013 4.5 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 41
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 40
M  V30 17 1 11 12
M  V30 18 1 11 39
M  V30 19 1 12 13
M  V30 20 1 12 37
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 25
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 1 17 29
M  V30 28 1 18 19
M  V30 29 1 19 24
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 28
M  V30 34 1 22 23
M  V30 35 2 23 24
M  V30 36 1 23 27
M  V30 37 1 24 25
M  V30 38 2 25 26
M  V30 39 1 29 34
M  V30 40 2 29 30
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 31 36
M  V30 44 1 32 33
M  V30 45 1 32 35
M  V30 46 2 33 34
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