CAS号:87585-32-8-(+)-南烛木树脂酚-9'-O-葡萄糖苷 - (+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	(+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside
中文名:	(+)-南烛木树脂酚-9'-O-葡萄糖苷
CAS编号:	87585-32-8
化学分子式：	C₂₈H₃₈O₁₃
化学分子量：	582.6 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O
来源：	-
结构类型：	木质素类
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	5mg	HPLC≥97%	3600	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 79 82 0 1 0 0 0 0 0999 V2000 -2.1004 -0.5215 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -0.4267 0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -4.3129 2.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 0.3469 -1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 0.1900 -2.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 -0.6458 -3.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5025 0.2615 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -3.5700 -0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -1.1965 -2.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 4.4215 -1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 3.1199 2.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 0.1101 2.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 5.0957 1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -0.8036 1.2788 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2542 -2.3493 1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7629 -0.3003 0.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1513 -2.9209 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -1.1902 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.1624 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -2.4227 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -2.9042 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.1553 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 0.0342 -0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9203 -0.8036 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -0.4086 -1.6938 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2843 -3.2019 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 0.0192 -1.9351 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2262 -0.3523 -0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6018 0.1147 0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9196 1.4777 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 2.1343 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 -1.5928 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 -2.7888 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 -0.3468 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 3.4621 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 2.8056 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 3.7977 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 0.2127 -3.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -3.3263 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 4.6992 -2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 3.0899 2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -0.4997 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -2.7005 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.3491 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -4.0160 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -2.6534 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 0.9292 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 -0.4705 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -2.6353 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 -2.5553 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 1.1283 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -1.4945 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -4.1452 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 1.0942 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3834 -1.4379 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 1.2105 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 0.7116 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 1.8801 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -4.6483 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 -1.4392 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4312 0.0567 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 1.1557 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7633 -0.3638 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3738 1.2254 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -1.8863 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -0.7827 -3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 0.9437 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 0.4479 -3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -0.2512 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 -3.5283 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 -2.2948 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 -4.0022 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 5.1470 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 5.0515 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 3.8075 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 5.4862 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 3.4002 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 2.0747 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 3.7808 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 5 25 1 0 0 0 0 5 62 1 0 0 0 0 6 27 1 0 0 0 0 6 63 1 0 0 0 0 7 28 1 0 0 0 0 7 64 1 0 0 0 0 8 33 1 0 0 0 0 8 39 1 0 0 0 0 9 32 1 0 0 0 0 9 65 1 0 0 0 0 10 35 1 0 0 0 0 10 40 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 34 1 0 0 0 0 12 69 1 0 0 0 0 13 37 1 0 0 0 0 13 73 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 2 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 33 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 36 1 0 0 0 0 30 57 1 0 0 0 0 31 35 2 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1

4.3 InChlKey

PQQRNPDHSJDAGV-HQSXISOASA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 3 0 0
M  V30 2 O 1.73205 2 0 0
M  V30 3 C 2.59808 1.5 0 0
M  V30 4 C 2.59808 0.5 0 0
M  V30 5 C 3.4641 4.55191e-15 0 0
M  V30 6 C 4.33013 0.5 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 C 3.4641 2 0 0
M  V30 9 O 3.4641 3 0 0
M  V30 10 O 5.19615 2 0 0
M  V30 11 C 6.06218 1.5 0 0
M  V30 12 C 3.4641 -1 0 0
M  V30 13 C 2.59808 -1.5 0 0
M  V30 14 C 2.59808 -2.5 0 0
M  V30 15 C 3.4641 -3 0 0
M  V30 16 C 4.33013 -2.5 0 0
M  V30 17 C 5.19615 -3 0 0
M  V30 18 C 6.06218 -2.5 0 0
M  V30 19 C 6.06218 -1.5 0 0
M  V30 20 C 5.19615 -1 0 0
M  V30 21 C 4.33013 -1.5 0 0
M  V30 22 O 5.19615 7.27196e-15 0 0
M  V30 23 C 6.06218 0.5 0 0
M  V30 24 O 6.9282 -1 0 0
M  V30 25 O 6.9282 -3 0 0
M  V30 26 C 6.9282 -4 0 0
M  V30 27 C 1.73205 -3 0 0
M  V30 28 O 1.73205 -4 0 0
M  V30 29 C 1.73205 -1 0 0
M  V30 30 O 0.866025 -1.5 0 0
M  V30 31 C 1.70782e-15 -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 -1.83187e-15 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 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 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 12 21
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 29
M  V30 17 1 14 15
M  V30 18 1 14 27
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 25
M  V30 25 1 19 20
M  V30 26 1 19 24
M  V30 27 2 20 21
M  V30 28 1 20 22
M  V30 29 1 22 23
M  V30 30 1 25 26
M  V30 31 1 27 28
M  V30 32 1 29 30
M  V30 33 1 30 31
M  V30 34 1 31 36
M  V30 35 1 31 32
M  V30 36 1 32 33
M  V30 37 1 32 41
M  V30 38 1 33 34
M  V30 39 1 33 40
M  V30 40 1 34 35
M  V30 41 1 34 39
M  V30 42 1 35 36
M  V30 43 1 35 37
M  V30 44 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