CAS号:49619-87-6-4'-甲基醚金连木黄酮 - 4'-O-Methylochnaflavone-科华智慧

1. 主信息

英文名:	4'-O-Methylochnaflavone
中文名:	4'-甲基醚金连木黄酮
CAS编号:	49619-87-6
化学分子式：	C₃₁H₂₀O₁₀
化学分子量：	552.5 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)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%	1440	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 61 66 0 0 0 0 0 0 0999 V2000 3.2746 -0.8831 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 -0.0549 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.4130 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 5.3984 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -4.5372 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0457 -0.8444 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 -2.0167 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 1.0094 2.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -5.3919 -0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 -3.4586 -1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 1.4508 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 0.0482 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -2.6721 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -2.2156 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 0.9758 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 1.6152 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0558 -0.4035 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 3.0993 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2593 -0.7171 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 1.7792 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 -0.2662 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -1.6871 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 2.4475 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 4.1010 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 2.8243 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 1.3661 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 0.6832 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 -4.0418 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 2.1569 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 1.6810 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -3.1292 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 3.7725 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2343 -1.1125 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 2.7605 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 2.2845 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -1.7446 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -4.4981 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 -4.9533 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -2.4551 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6105 -2.1395 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 6.3556 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 1.0164 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 0.4624 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 2.2284 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 2.1801 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 2.1113 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 1.2759 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -2.7771 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 4.4926 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 3.1846 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 2.3327 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 -1.9925 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -6.0221 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5277 -2.6927 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 -5.5091 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6866 -0.1144 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 -6.2932 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 6.1627 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 7.3328 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 6.4262 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0222 -3.8414 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 41 1 0 0 0 0 5 28 1 0 0 0 0 5 55 1 0 0 0 0 6 33 1 0 0 0 0 6 56 1 0 0 0 0 7 22 2 0 0 0 0 8 27 2 0 0 0 0 9 37 1 0 0 0 0 9 57 1 0 0 0 0 10 39 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 11 23 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 28 2 0 0 0 0 14 31 2 0 0 0 0 15 16 1 0 0 0 0 15 26 2 0 0 0 0 16 29 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 33 2 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 36 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 32 2 0 0 0 0 23 44 1 0 0 0 0 24 32 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 28 38 1 0 0 0 0 29 34 1 0 0 0 0 29 46 1 0 0 0 0 30 35 2 0 0 0 0 30 47 1 0 0 0 0 31 37 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 40 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 36 39 1 0 0 0 0 36 52 1 0 0 0 0 37 38 2 0 0 0 0 38 53 1 0 0 0 0 39 40 2 0 0 0 0 40 54 1 0 0 0 0 41 58 1 0 0 0 0 41 59 1 0 0 0 0 41 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one

4.2 InChl

InChI=1S/C31H20O10/c1-38-24-7-4-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)8-27(24)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3

4.3 InChlKey

PRQWQWSKFNQAOG-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 4.5 0 0
M  V30 2 O -5.19615 4 0 0
M  V30 3 C -5.19615 3 0 0
M  V30 4 C -4.33013 2.5 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -5.19615 1 0 0
M  V30 7 C -6.06218 1.5 0 0
M  V30 8 C -6.06218 2.5 0 0
M  V30 9 C -5.19615 8.43769e-15 0 0
M  V30 10 C -4.33013 -0.5 0 0
M  V30 11 C -4.33013 -1.5 0 0
M  V30 12 O -3.4641 -2 0 0
M  V30 13 C -5.19615 -2 0 0
M  V30 14 C -5.19615 -3 0 0
M  V30 15 C -6.06218 -3.5 0 0
M  V30 16 C -6.9282 -3 0 0
M  V30 17 C -6.9282 -2 0 0
M  V30 18 C -6.06218 -1.5 0 0
M  V30 19 O -6.06218 -0.5 0 0
M  V30 20 O -7.79423 -3.5 0 0
M  V30 21 O -4.33013 -3.5 0 0
M  V30 22 O -3.4641 3 0 0
M  V30 23 C -2.59808 2.5 0 0
M  V30 24 C -1.73205 3 0 0
M  V30 25 C -0.866025 2.5 0 0
M  V30 26 C -0.866025 1.5 0 0
M  V30 27 C -1.73205 1 0 0
M  V30 28 C -2.59808 1.5 0 0
M  V30 29 C 2.33147e-15 1 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 1.73205 1 0 0
M  V30 32 O 2.59808 1.5 0 0
M  V30 33 C 1.73205 -2.33147e-15 0 0
M  V30 34 C 2.59808 -0.5 0 0
M  V30 35 C 2.59808 -1.5 0 0
M  V30 36 C 1.73205 -2 0 0
M  V30 37 C 0.866025 -1.5 0 0
M  V30 38 C 0.866025 -0.5 0 0
M  V30 39 O 0 -0 0 0
M  V30 40 O 1.73205 -3 0 0
M  V30 41 O 3.4641 -3.55271e-15 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 22
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 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 21
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 22 23
M  V30 26 1 23 28
M  V30 27 2 23 24
M  V30 28 1 24 25
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 1 26 29
M  V30 32 2 27 28
M  V30 33 1 29 39
M  V30 34 2 29 30
M  V30 35 1 30 31
M  V30 36 2 31 32
M  V30 37 1 31 33
M  V30 38 1 33 38
M  V30 39 2 33 34
M  V30 40 1 34 35
M  V30 41 1 34 41
M  V30 42 2 35 36
M  V30 43 1 36 37
M  V30 44 1 36 40
M  V30 45 2 37 38
M  V30 46 1 38 39
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