CAS号:41060-15-5-新补骨脂异黄酮 - Neobavaisoflavone-科华智慧

1. 主信息

英文名:	Neobavaisoflavone
中文名:	新补骨脂异黄酮
CAS编号:	41060-15-5
化学分子式：	C₂₀H₁₈O₄
化学分子量：	322.4 g/mol
SMILES：	CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
来源：	补骨脂杜鹃兰
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	neobavaisoflavone

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	20mg	HPLC≥98%	240	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 42 44 0 0 0 0 0 0 0999 V2000 2.9803 1.3528 1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 1.7776 -0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -0.9597 -1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.9084 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 1.0453 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 0.5983 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 0.7874 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 -0.1496 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 0.3557 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -0.4546 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -0.2744 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2416 1.5312 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 1.9787 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 0.3724 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 2.2214 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 1.4973 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -1.4440 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -1.4372 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 -1.7994 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 0.2221 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 -1.5860 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -0.7582 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 -3.1116 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 -0.8573 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -0.4079 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 0.5107 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -0.3744 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 2.5237 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 2.9500 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 2.2897 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4495 -2.1720 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -2.0912 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 0.8660 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 -2.3526 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -3.7681 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5996 -3.6337 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2812 -2.9516 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3780 0.1712 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2391 -0.8043 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2940 -1.2330 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 2.4496 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4560 -1.6312 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 11 2 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 24 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 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one

4.2 InChl

InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3

4.3 InChlKey

OBGPEBYHGIUFBN-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)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 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 -6.5 0 0
M  V30 2 C -5.19615 -6 0 0
M  V30 3 C -5.19615 -5 0 0
M  V30 4 C -4.33013 -4.5 0 0
M  V30 5 C -4.33013 -3.5 0 0
M  V30 6 C -5.19615 -3 0 0
M  V30 7 C -5.19615 -2 0 0
M  V30 8 C -4.33013 -1.5 0 0
M  V30 9 C -3.4641 -2 0 0
M  V30 10 C -3.4641 -3 0 0
M  V30 11 C -2.59808 -1.5 0 0
M  V30 12 C -2.59808 -0.5 0 0
M  V30 13 O -1.73205 -1.77636e-15 0 0
M  V30 14 C -0.866025 -0.5 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -2 0 0
M  V30 17 O -1.73205 -3 0 0
M  V30 18 C -2.22045e-16 -2 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O 1.73205 1.9984e-15 0 0
M  V30 23 O -6.06218 -3.5 0 0
M  V30 24 C -6.06218 -6.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 24
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 23
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 16
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 21
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 18
M  V30 22 2 16 17
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 20 22
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
补骨脂	Malaytea Scurfpea	Psoralea corylifolia
鸡冠刺桐	Extreme-wide Coralbean	Erythrina latissima
破故纸	fruit of Malaytea scurfpea	Fructus Psoraleae Corylifoliae

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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