CAS号:6160-78-7-4-甲基伞形酮酰-β-D-吡喃半乳糖苷 - 4-Methylumbelliferyl-galactopyranoside-科华智慧

1. 主信息

英文名:	4-Methylumbelliferyl-galactopyranoside
中文名:	4-甲基伞形酮酰-β-D-吡喃半乳糖苷
CAS编号:	6160-78-7
化学分子式：	C₁₆H₁₈O₈
化学分子量：	338.31 g/mol
SMILES：	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	4-methylumbelliferone-alpha-D-galactoside 4-methylumbelliferyl galactose 4-methylumbelliferyl-alpha-D-galactopyranoside 4-methylumbelliferyl-beta-D-galactopyranoside 4-methylumbelliferyl-beta-D-galactoside

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	250mg	98%(HPLC)	57	点击购买	-20℃	现货	-
科华智慧	1g	98%(HPLC)	185	点击购买	-20℃	现货	-
科华智慧	5g	98%(HPLC)	736	点击购买	-20℃	现货	-
科华智慧	25g	98%(HPLC)	3200	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 42 44 0 1 0 0 0 0 0999 V2000 -1.9248 0.6883 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -1.2689 0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5948 -1.1787 -0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 1.2294 0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -2.7487 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 3.1711 -0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -0.8145 -1.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -0.6043 -2.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.7083 -0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2492 0.8169 -0.5591 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2531 -1.3523 0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8168 1.3024 -0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8749 -0.7325 0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6798 2.8117 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.8289 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -1.0357 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -0.1762 2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.0802 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -0.5785 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 0.2764 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 0.5275 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 0.2893 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 1.2385 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -0.4040 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 -1.0174 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 1.2653 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -1.2628 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 1.0250 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 -1.0061 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 3.3468 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 3.1406 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -2.1494 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 0.9708 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -3.1261 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 2.6791 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.5586 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -0.0128 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 0.7825 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 0.6057 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5119 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 0.6015 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 2.1650 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

4.2 InChl

InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1

4.3 InChlKey

YUDPTGPSBJVHCN-DZQJYWQESA-N

4.4 Canonical SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 C 4.33013 0.5 0 0
M  V30 3 C 5.19615 1.97065e-15 0 0
M  V30 4 C 5.19615 -1 0 0
M  V30 5 O 6.06218 -1.5 0 0
M  V30 6 O 4.33013 -1.5 0 0
M  V30 7 C 3.4641 -1 0 0
M  V30 8 C 3.4641 1.60982e-15 0 0
M  V30 9 C 2.59808 0.5 0 0
M  V30 10 C 1.73205 7.49401e-16 0 0
M  V30 11 C 1.73205 -1 0 0
M  V30 12 C 2.59808 -1.5 0 0
M  V30 13 O 0.866025 -1.5 0 0
M  V30 14 C 1.0919e-15 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 -2.2482e-15 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 O 0 -0 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 O -1.73205 2 0 0
M  V30 22 O -2.59808 0.5 0 0
M  V30 23 O -2.59808 -1.5 0 0
M  V30 24 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 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 12
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 14
M  V30 16 1 14 19
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 15 24
M  V30 20 1 16 17
M  V30 21 1 16 23
M  V30 22 1 17 18
M  V30 23 1 17 22
M  V30 24 1 18 19
M  V30 25 1 18 20
M  V30 26 1 20 21
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