CAS号:74957-57-6-松脂素单甲基醚-4-O-β-D-葡萄糖苷

1. 主信息

英文名:	(+)-Phylliroside
中文名:	松脂素单甲基醚-4-O-β-D-葡萄糖苷
CAS编号:	74957-57-6
化学分子式：	C₂₇H₃₄O₁₁
化学分子量：	534.6 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC
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≥98%	2560	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 1.2345 -1.4850 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.7778 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 1.3423 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4073 -0.6440 0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 0.0706 -2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2769 1.8485 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 2.7477 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1566 1.0289 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7151 -1.4158 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4929 -0.6206 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 -3.1084 1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 0.7792 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1182 -0.0637 -0.6275 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9323 -0.2713 0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8986 -0.3047 0.6717 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4436 -1.2944 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 1.5895 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 0.1575 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.3852 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.0838 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 0.7948 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 0.7790 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -1.6242 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 0.3120 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 1.1909 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 0.9495 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 0.7755 0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7687 1.3479 -0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9085 0.6791 0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5374 0.7045 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7787 -0.8437 0.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3795 -1.6987 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3639 -1.2766 0.9156 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1477 -0.5344 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 -2.7842 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -0.5855 -3.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5764 3.0735 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0378 -1.9245 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 1.4194 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 0.4443 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 -0.5223 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -1.2187 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -1.1380 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -2.1968 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 1.8863 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 2.4929 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -0.5687 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 0.9933 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 1.7194 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -2.5376 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 1.7033 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 1.0530 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9199 1.2415 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9532 1.0458 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0281 -1.2139 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 -1.0008 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7845 -2.6941 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3223 -3.1023 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8642 -3.3355 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6329 2.8642 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1409 0.7311 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4940 -1.1043 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 0.0218 -3.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 -1.5944 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -0.6992 -4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 -4.0706 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 3.2725 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1093 3.1100 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 3.8775 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1172 -1.8051 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6489 -2.3944 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9005 -2.5540 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 24 1 0 0 0 0 5 36 1 0 0 0 0 6 30 1 0 0 0 0 6 37 1 0 0 0 0 7 28 1 0 0 0 0 7 60 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 31 1 0 0 0 0 9 62 1 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 11 35 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 30 1 0 0 0 0 22 49 1 0 0 0 0 23 32 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 34 2 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25+,26+,27+/m0/s1

4.3 InChlKey

KFFCKOBAHMGTMW-UZAJXFTPSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.82252 2.71478 0 0
M  V30 2 O -6.51351 1.76372 0 0
M  V30 3 C -5.53536 1.55581 0 0
M  V30 4 C -5.22634 0.604752 0 0
M  V30 5 C -4.2482 0.396841 0 0
M  V30 6 C -3.57906 1.13999 0 0
M  V30 7 C -3.88808 2.09104 0 0
M  V30 8 C -4.86623 2.29895 0 0
M  V30 9 C -2.60092 0.932074 0 0
M  V30 10 C -2.19418 0.0185284 0 0
M  V30 11 C -2.40209 -0.959619 0 0
M  V30 12 O -1.53607 -1.45962 0 0
M  V30 13 C -0.792922 -0.790489 0 0
M  V30 14 C -1.19966 0.123057 0 0
M  V30 15 C -0.991747 1.1012 0 0
M  V30 16 O -1.85777 1.6012 0 0
M  V30 17 C 3.4641 -2.22045e-15 0 0
M  V30 18 C 3.4641 -1 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 1.73205 -2.44249e-15 0 0
M  V30 22 C 2.59808 0.5 0 0
M  V30 23 O 0.866025 -1.5 0 0
M  V30 24 C 2.22045e-16 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 -3.33067e-16 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C -0.866025 1.5 0 0
M  V30 31 O -1.73205 2 0 0
M  V30 32 O -2.59808 0.5 0 0
M  V30 33 O -2.59808 -1.5 0 0
M  V30 34 O -0.866025 -2.5 0 0
M  V30 35 O 2.59808 -2.5 0 0
M  V30 36 C 3.54913 -2.80902 0 0
M  V30 37 O -5.89547 -0.138392 0 0
M  V30 38 C -6.87362 0.0695192 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 1 4 37
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 16
M  V30 12 1 9 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 35
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 34
M  V30 34 1 26 27
M  V30 35 1 26 33
M  V30 36 1 27 28
M  V30 37 1 27 32
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 41 1 35 36
M  V30 42 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