CAS号:143601-09-6-仙茅苷乙 - Curculigoside B-科华智慧

1. 主信息

英文名:	Curculigoside B
中文名:	仙茅苷乙
CAS编号:	143601-09-6
化学分子式：	C₂₁H₂₄O₁₁
化学分子量：	452.4 g/mol
SMILES：	COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	2-beta-D-glucopyranosyloxy-5-hydroxybenzyl-2'-methoxy-6'-hydroxybenzoate curculigoside B

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%	736	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 56 58 0 1 0 0 0 0 0999 V2000 -1.0767 1.0301 -0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 0.1400 1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 4.7462 1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 4.4663 -1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 2.7610 1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 0.5125 -3.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -1.5748 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -4.6867 -1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -1.5966 2.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 1.3305 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -3.2411 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 3.7128 0.2839 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4919 3.3779 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8767 2.4899 1.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8786 2.1114 -1.5422 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1581 1.2643 0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2109 1.6912 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -1.0625 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 -2.1375 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -1.1976 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -2.0057 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -3.3572 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -2.4172 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -3.4971 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -1.4093 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -0.9581 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 0.3965 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 -1.9049 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 0.8203 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -1.4810 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 -0.1184 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 1.7950 2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 4.1203 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 3.2544 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 2.2850 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 2.2621 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 1.4231 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 1.4686 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 2.4622 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 5.5017 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 4.5799 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 2.9473 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -0.1647 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 -0.3758 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -2.9722 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 -1.2933 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -4.1986 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 -2.5215 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -5.3208 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 1.8801 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 -2.2070 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 0.2117 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -3.3954 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 0.9647 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 2.4602 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 2.3605 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 25 2 0 0 0 0 10 27 1 0 0 0 0 10 32 1 0 0 0 0 11 28 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-methoxybenzoate

4.2 InChl

InChI=1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1

4.3 InChlKey

DIZYHORWVKHYCQ-PEVLUNPASA-N

4.4 Canonical SMILES

COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -5 0 0
M  V30 2 O 4.33013 -4.5 0 0
M  V30 3 C 4.33013 -3.5 0 0
M  V30 4 C 5.19615 -3 0 0
M  V30 5 C 5.19615 -2 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 3.4641 -2 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 2.59808 -3.5 0 0
M  V30 10 O 2.59808 -4.5 0 0
M  V30 11 O 1.73205 -3 0 0
M  V30 12 C 0.866025 -3.5 0 0
M  V30 13 C -5.9952e-15 -3 0 0
M  V30 14 C -3.55271e-15 -2 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -2 0 0
M  V30 17 C -1.73205 -3 0 0
M  V30 18 C -0.866025 -3.5 0 0
M  V30 19 O -2.59808 -3.5 0 0
M  V30 20 O 0.866025 -1.5 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 1.73205 -3.10862e-15 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 C 0.866025 1.5 0 0
M  V30 25 C 3.33067e-15 1 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 O -1.73205 1 0 0
M  V30 29 O 0.866025 2.5 0 0
M  V30 30 O 2.59808 1.5 0 0
M  V30 31 O 2.59808 -0.5 0 0
M  V30 32 O 2.59808 -1.5 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 6 7
M  V30 8 2 7 8
M  V30 9 1 7 32
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 24
M  V30 29 1 23 30
M  V30 30 1 24 25
M  V30 31 1 24 29
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
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
山慈菇	Appendiculate Cremastra Pseudobulb or Common Pleio	Pseudobulbus Cremastrae seu Pleiones
仙茅	rhizome of Common Curculigo	Rhizoma Curculiginis

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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