CAS号:17934-12-2-3,5,7-三羟基-3-(4-甲氧基苄基)-4-色满酮

1. 主信息

英文名:	Eucomol
中文名:	3,5,7-三羟基-3-(4-甲氧基苄基)-4-色满酮
CAS编号:	17934-12-2
化学分子式：	C₁₇H₁₆O₆
化学分子量：	316.30 g/mol
SMILES：	COC1=CC=C(C=C1)CC2(COC3=CC(=CC(=C3C2=O)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	4800	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 39 41 0 1 0 0 0 0 0999 V2000 0.7952 1.2248 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -2.1801 1.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -2.6736 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -1.8989 -0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 2.7558 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 0.6549 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -1.1047 0.4805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6631 -0.8707 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 0.1273 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -1.5105 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -0.4006 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 -0.4654 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 0.9040 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -0.6485 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 1.9660 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 0.8840 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -1.4381 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 0.4158 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 1.7205 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 1.2605 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -1.0617 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 0.2877 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 2.0514 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -1.7850 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -0.1123 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.4565 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -0.1085 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -2.9481 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 2.9819 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 1.6541 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -2.4929 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 0.2307 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 2.3255 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -1.8239 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -2.5580 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 3.5857 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 2.5881 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7968 2.4832 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 2.1617 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S)-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one

4.2 InChl

InChI=1S/C17H16O6/c1-22-12-4-2-10(3-5-12)8-17(21)9-23-14-7-11(18)6-13(19)15(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3/t17-/m0/s1

4.3 InChlKey

BLSFQQNRFOVLGQ-KRWDZBQOSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)CC2(COC3=CC(=CC(=C3C2=O)O)O)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)C[C@@]2(COC3=CC(=CC(=C3C2=O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.69565 -0.794095 0 0
M  V30 2 O -4.98855 -1.5012 0 0
M  V30 3 C -4.02262 -1.24238 0 0
M  V30 4 C -3.7638 -0.276457 0 0
M  V30 5 C -2.79788 -0.0176381 0 0
M  V30 6 C -2.09077 -0.724745 0 0
M  V30 7 C -2.34959 -1.69067 0 0
M  V30 8 C -3.31552 -1.94949 0 0
M  V30 9 C -1.12484 -0.465926 0 0
M  V30 10 C -0.866025 0.5 0 0
M  V30 11 C -0.866025 1.5 0 0
M  V30 12 O 4.10783e-15 2 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.73205 2 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 2.59808 0.5 0 0
M  V30 17 C 1.73205 -2.88658e-15 0 0
M  V30 18 C 0.866025 0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -1.77636e-15 -1 0 0
M  V30 21 O 1.73205 -1 0 0
M  V30 22 O 3.4641 2 0 0
M  V30 23 O -1.65938 1.10876 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 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 10
M  V30 11 1 10 19
M  V30 12 1 10 11
M  V30 13 1 10 23
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 22
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 21
M  V30 24 1 18 19
M  V30 25 2 19 20
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