CAS号:19879-32-4-补骨脂甲素 - Bavachin-科华智慧

1. 主信息

英文名:	Bavachin
中文名:	补骨脂甲素
CAS编号:	19879-32-4
化学分子式：	C₂₀H₂₀O₄
化学分子量：	324.4 g/mol
SMILES：	CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C
来源：	补骨脂
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one bavachin corylifolin (flavonoid)

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%	180	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 44 46 0 1 0 0 0 0 0999 V2000 -1.2541 0.8173 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -2.7792 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 3.0719 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4615 0.3395 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -0.4168 -0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5048 -1.5526 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.4708 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 0.7275 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -1.7080 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 -0.2150 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 0.7016 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -0.4883 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 1.9174 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.9024 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 0.6731 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -0.3341 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 0.0907 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.4441 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -0.1472 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 0.2773 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1145 0.1585 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -0.5815 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -0.7473 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -1.6804 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -0.6493 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -2.4937 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -1.3590 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -1.4184 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 2.8546 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 1.6032 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.0755 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.5716 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 0.1993 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 1.2174 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8933 -0.2413 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 0.5175 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 2.9035 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 0.0907 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 -0.7979 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 -1.6649 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -1.8706 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -2.6287 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -1.4512 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8008 0.5432 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 21 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1

4.3 InChlKey

OAUREGNZECGNQS-IBGZPJMESA-N

4.4 Canonical SMILES

CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C

4.5 lsomeric SMILES

CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -5.5 0 0
M  V30 2 C 4.33013 -4.5 0 0
M  V30 3 C 5.19615 -4 0 0
M  V30 4 C 5.19615 -3 0 0
M  V30 5 C 4.33013 -2.5 0 0
M  V30 6 C 3.4641 -3 0 0
M  V30 7 C 2.59808 -2.5 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 3.4641 -1 0 0
M  V30 10 C 4.33013 -1.5 0 0
M  V30 11 O 5.19615 -1 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C 0.866025 -2.5 0 0
M  V30 15 C 1.73205 -3 0 0
M  V30 16 O 1.73205 -4 0 0
M  V30 17 C 1.63213e-15 -1 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -1.73205 -1 0 0
M  V30 20 C -1.73205 -1.08247e-15 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 C 3.4641 -4 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 7 15
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 13 17
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 20 21
M  V30 25 1 20 23
M  V30 26 2 21 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

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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