CAS号:10309-37-2-补骨脂酚 - Bakuchiol-科华智慧

1. 主信息

英文名:	Bakuchiol
中文名:	补骨脂酚
CAS编号:	10309-37-2
化学分子式：	C₁₈H₂₄O
化学分子量：	256.4 g/mol
SMILES：	CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C
来源：	补骨脂
结构类型：	简单酚类化合物
其它名称或标识：	bakuchiol

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%	400	点击购买	2-8℃	现货	-
科华智慧	250mg	HPLC≥98%	1600	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 43 43 0 1 0 0 0 0 0999 V2000 5.7507 -1.6598 0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 1.8542 -0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5391 0.8011 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -0.3250 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 2.5482 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 1.1413 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 2.9730 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -1.2354 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 1.0150 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -2.3028 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 3.1405 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 0.3121 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 -3.1751 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -2.6988 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -0.6068 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 0.5830 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -1.2721 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -0.0824 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -1.0101 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 0.3520 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 1.3179 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 0.0897 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -0.8914 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 3.0016 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 1.8563 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 3.3511 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 0.7197 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 3.7287 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -0.9779 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 1.4539 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 3.9917 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 2.4555 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -2.8453 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 -3.1499 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7798 -4.2105 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -3.6949 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -2.7388 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -2.0223 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -0.8653 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 1.3039 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -1.9971 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 0.1261 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -2.2629 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 2 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

4.2 InChl

InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

4.3 InChlKey

LFYJSSARVMHQJB-QIXNEVBVSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C

4.5 lsomeric SMILES

CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.36603 -0.633975 0 0
M  V30 2 C 2.36603 -0.633975 0 0
M  V30 3 C 2.86603 -1.5 0 0
M  V30 4 C 2.36603 -2.36603 0 0
M  V30 5 C 1.36603 -2.36603 0 0
M  V30 6 C 0.866025 -1.5 0 0
M  V30 7 C 1.22231e-15 -2 0 0
M  V30 8 C 0.366025 -0.633975 0 0
M  V30 9 C -0.633975 -0.633975 0 0
M  V30 10 C 1.73205 -1 0 0
M  V30 11 C 1.73205 -3.60822e-16 0 0
M  V30 12 C 0.866025 0.5 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 9.98133e-16 2 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -0.866025 0.5 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 O -1.73205 2 0 0
M  V30 19 C 2.86603 0.232051 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 19
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 6 10
M  V30 10 2 8 9
M  V30 11 2 10 11
M  V30 12 1 11 12
M  V30 13 1 12 17
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 1 15 18
M  V30 19 2 16 17
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
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	参考文献
Pain	phenotype	29947134
Skin Pigmentation	phenotype	29947134

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