CAS号:62949-93-3-桑根皮醇 - Morusinol-科华智慧

1. 主信息

英文名:	Morusinol
中文名:	桑根皮醇
CAS编号:	62949-93-3
化学分子式：	C₂₅H₂₆O₇
化学分子量：	438.5 g/mol
SMILES：	CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C
来源：	桑
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	morusinol

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%	1840	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 58 61 0 0 0 0 0 0 0999 V2000 -5.2355 -0.4174 0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 0.7365 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -3.3943 -0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -3.1495 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -3.8106 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 1.9082 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 4.6669 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -1.7840 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 -2.2525 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -1.3866 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.9196 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 0.9463 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -0.2045 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -1.5497 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 0.2224 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.3429 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -1.9764 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -0.7204 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -1.1781 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -2.6673 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 1.9491 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 1.6181 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -2.4851 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -2.0673 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 1.3414 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3614 0.9342 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 1.4762 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 2.2149 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 1.8134 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 3.2864 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 2.8849 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 3.6215 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -2.6022 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.9495 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -2.2224 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -0.5902 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 -1.5017 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -0.9899 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 -0.2359 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -3.0465 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -3.4830 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -1.8301 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 2.9901 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 2.3700 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 -2.7931 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 1.3134 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 0.6337 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0054 2.3463 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 1.9209 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 0.2196 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 0.6107 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -3.6822 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 1.2528 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -3.9913 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 3.8566 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 3.1414 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 1.1720 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 5.0620 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 52 1 0 0 0 0 4 17 2 0 0 0 0 5 23 1 0 0 0 0 5 54 1 0 0 0 0 6 28 1 0 0 0 0 6 57 1 0 0 0 0 7 32 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 27 1 0 0 0 0 18 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one

4.2 InChl

InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

4.3 InChlKey

AFOKZNPZDXHDHD-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.0281 -1.24118 0 0
M  V30 2 C 6.06218 -1.5 0 0
M  V30 3 C 5.19615 -2 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 5.19615 -3.9968e-15 0 0
M  V30 7 O 6.06218 -0.5 0 0
M  V30 8 C 5.19615 1 0 0
M  V30 9 C 4.33013 1.5 0 0
M  V30 10 C 3.4641 1 0 0
M  V30 11 C 3.4641 -2.33147e-15 0 0
M  V30 12 O 2.59808 -0.5 0 0
M  V30 13 C 1.73205 -8.88178e-16 0 0
M  V30 14 C 1.73205 1 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 O 2.59808 2.5 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 C 0.866025 2.5 0 0
M  V30 19 C 3.88578e-15 3 0 0
M  V30 20 C -1 3 0 0
M  V30 21 C -0.5 2.13397 0 0
M  V30 22 O 4.77396e-15 4 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C -5.55112e-17 -2 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -0.866025 -0.5 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O 1.73205 -2 0 0
M  V30 31 O 4.33013 2.5 0 0
M  V30 32 C 5.93165 -2.49144 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 2 32
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 31
M  V30 14 1 10 15
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 23
M  V30 20 1 14 15
M  V30 21 1 14 17
M  V30 22 2 15 16
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 19 21
M  V30 27 1 19 22
M  V30 28 1 23 28
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 1 24 30
M  V30 32 2 25 26
M  V30 33 1 26 27
M  V30 34 1 26 29
M  V30 35 2 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
桑白皮	Cortex Mori	-
月季花	Chinese rose flower	Flos Rosae chinensis

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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