CAS号:17297-56-2-山柰酚-3-O-β-刺槐双糖苷

1. 主信息

英文名:	Biorobin
中文名:	山柰酚-3-O-β-刺槐双糖苷
CAS编号:	17297-56-2
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)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	5mg	HPLC≥98%	2880	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 72 76 0 1 0 0 0 0 0999 V2000 -0.3086 -1.5847 -1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -1.1912 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -1.9581 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -4.0438 -2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -5.2954 -1.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -0.5137 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -2.9532 -0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 0.7656 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 1.5919 2.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 -0.9003 3.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 2.5941 0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 0.6982 -2.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 2.6492 -3.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 6.2208 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 -0.5234 3.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.6709 -0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0938 -4.0033 -1.0377 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5974 -4.1310 -0.7911 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3451 -2.9029 -1.3094 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0370 0.4279 0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6606 -0.9269 -0.4571 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0380 0.3702 1.6682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8946 -0.7924 2.1716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7059 -1.6166 -0.7813 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8926 -2.4453 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -2.0961 1.4795 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3948 -3.2582 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.6902 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 1.3668 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 1.2682 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 2.5643 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 3.1619 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 0.8710 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 3.1905 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 4.3921 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 0.0570 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 1.2163 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 4.4206 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 5.0205 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -0.4117 2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8101 0.7478 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5659 -0.0662 2.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -2.6258 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -4.8518 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -4.2554 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -2.9066 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 1.2153 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -0.8931 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.2654 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -0.5722 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.5583 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -2.4206 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -3.2622 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -2.3758 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.0373 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -4.1581 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.4886 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 -3.2214 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 -5.3278 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 -2.1421 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 0.0075 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 1.5080 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -1.5255 3.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 4.8558 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -0.2126 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 1.8502 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 4.9146 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -1.0434 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8275 1.0203 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 1.7912 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 6.4880 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 -1.0710 3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 18 1 0 0 0 0 5 59 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 60 1 0 0 0 0 8 20 1 0 0 0 0 8 61 1 0 0 0 0 9 22 1 0 0 0 0 9 62 1 0 0 0 0 10 23 1 0 0 0 0 10 63 1 0 0 0 0 11 29 1 0 0 0 0 11 32 1 0 0 0 0 12 30 2 0 0 0 0 13 34 1 0 0 0 0 13 70 1 0 0 0 0 14 39 1 0 0 0 0 14 71 1 0 0 0 0 15 42 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 43 1 0 0 0 0 17 18 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 24 1 0 0 0 0 19 46 1 0 0 0 0 20 21 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 23 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 64 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 2 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 40 42 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 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-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1

4.3 InChlKey

RTATXGUCZHCSNG-KYGWAIEOSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)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 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.66025 -1 0 0
M  V30 2 C -8.66025 2.8838e-14 0 0
M  V30 3 C -9.52628 0.5 0 0
M  V30 4 C -9.52628 1.5 0 0
M  V30 5 C -8.66025 2 0 0
M  V30 6 C -7.79423 1.5 0 0
M  V30 7 O -7.79423 0.5 0 0
M  V30 8 O -6.9282 2 0 0
M  V30 9 C -6.06218 1.5 0 0
M  V30 10 C -5.19615 2 0 0
M  V30 11 C -5.19615 3 0 0
M  V30 12 C -4.33013 3.5 0 0
M  V30 13 C -3.4641 3 0 0
M  V30 14 C -3.4641 2 0 0
M  V30 15 O -4.33013 1.5 0 0
M  V30 16 O -2.59808 1.5 0 0
M  V30 17 C -2.59808 0.5 0 0
M  V30 18 C -1.73205 4.52416e-15 0 0
M  V30 19 O -1.73205 -1 0 0
M  V30 20 C -2.59808 -1.5 0 0
M  V30 21 C -2.59808 -2.5 0 0
M  V30 22 C -3.4641 -3 0 0
M  V30 23 C -4.33013 -2.5 0 0
M  V30 24 C -4.33013 -1.5 0 0
M  V30 25 C -3.4641 -1 0 0
M  V30 26 C -3.4641 8.16014e-15 0 0
M  V30 27 O -4.33013 0.5 0 0
M  V30 28 O -5.19615 -1 0 0
M  V30 29 O -3.4641 -4 0 0
M  V30 30 C -0.866025 0.5 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 C 3.9973e-15 2 0 0
M  V30 33 C 0.866025 1.5 0 0
M  V30 34 C 0.866025 0.5 0 0
M  V30 35 C 0 0 0 0
M  V30 36 O 1.73205 2 0 0
M  V30 37 O -2.59808 3.5 0 0
M  V30 38 O -4.33013 4.5 0 0
M  V30 39 O -6.06218 3.5 0 0
M  V30 40 O -8.66025 3 0 0
M  V30 41 O -10.3923 2 0 0
M  V30 42 O -10.3923 3.69149e-14 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 42
M  V30 6 1 4 5
M  V30 7 1 4 41
M  V30 8 1 5 6
M  V30 9 1 5 40
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 39
M  V30 18 1 12 13
M  V30 19 1 12 38
M  V30 20 1 13 14
M  V30 21 1 13 37
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 26
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 18 30
M  V30 29 1 19 20
M  V30 30 1 20 25
M  V30 31 2 20 21
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 22 29
M  V30 35 1 23 24
M  V30 36 2 24 25
M  V30 37 1 24 28
M  V30 38 1 25 26
M  V30 39 2 26 27
M  V30 40 1 30 35
M  V30 41 2 30 31
M  V30 42 1 31 32
M  V30 43 2 32 33
M  V30 44 1 33 34
M  V30 45 1 33 36
M  V30 46 2 34 35
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
荷花	Flos Nelumbinis Immaturus	-
金钱草	Christi Loosestrife	Herba Glechomae Longitubae
连钱草	Glechomae Herba	-
洋金花	Datura Flower	Flos Daturae

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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