CAS号:19879-30-2-补骨脂二氢黄酮甲醚

1. 主信息

英文名:	Bavachinin
中文名:	补骨脂二氢黄酮甲醚
CAS编号:	19879-30-2
化学分子式：	C₂₁H₂₂O₄
化学分子量：	338.4 g/mol
SMILES：	CC(=CCC1=CC2=C(C=C1OC)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)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one 4'-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone 7-O-methylbavachin bavachinin bavachinin A

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%	150	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 47 49 0 1 0 0 0 0 0999 V2000 -1.3543 0.7268 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 2.8141 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -2.7496 1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5827 0.3534 -0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -0.5370 -0.1645 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6770 -1.5163 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -0.5502 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 0.6131 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -1.7131 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -0.2991 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 0.5333 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -0.5958 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 1.7454 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 1.7027 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 0.4753 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.5903 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 0.2110 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 0.0163 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 -0.3709 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 0.4304 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 0.1393 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 -1.0782 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 3.7324 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 -1.4770 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -2.0160 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -0.9405 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -2.4847 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -1.1498 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -1.4989 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 2.6570 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 1.4594 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -0.1346 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -0.9882 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 0.4551 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 0.6672 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -0.5994 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1035 0.8308 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 3.2204 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 4.3395 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 4.3930 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -0.7492 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -1.5441 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 -2.4489 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 -2.0357 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 -3.0460 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -1.7575 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9043 0.7080 0.2986 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 14 1 0 0 0 0 2 23 1 0 0 0 0 3 9 2 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 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 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 24 1 0 0 0 0 22 25 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 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1

4.3 InChlKey

VOCGSQHKPZSIKB-FQEVSTJZSA-N

4.4 Canonical SMILES

CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C

4.5 lsomeric SMILES

CC(=CCC1=CC2=C(C=C1OC)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 25 27 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 C 5.19615 1.66533e-16 0 0
M  V30 13 O 1.73205 -1 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 0.866025 -2.5 0 0
M  V30 16 C 1.73205 -3 0 0
M  V30 17 O 1.73205 -4 0 0
M  V30 18 C 2.88444e-16 -1 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -1.73205 -1 0 0
M  V30 21 C -1.73205 -9.4369e-16 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 O -2.59808 0.5 0 0
M  V30 25 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 25
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 16
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 13
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 14 18
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 18 23
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 2 20 21
M  V30 25 1 21 22
M  V30 26 1 21 24
M  V30 27 2 22 23
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