CAS号:6659-45-6-二氢鱼藤酮 - Dihydrorotenone-科华智慧

1. 主信息

英文名:	Dihydrorotenone
中文名:	二氢鱼藤酮
CAS编号:	6659-45-6
化学分子式：	C₂₃H₂₄O₆
化学分子量：	396.4 g/mol
SMILES：	CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	1',2'-dihydrorotenone dihydrorotenone

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%	1152	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 53 57 0 1 0 0 0 0 0999 V2000 -0.7515 -0.5550 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 0.6150 1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 -1.9658 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 3.1907 -1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 1.0091 1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.7505 1.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 0.9264 -1.7521 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2041 -0.0734 -2.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4149 -0.8255 0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3853 -1.1417 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 0.1166 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 0.4289 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7950 -1.3751 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 1.7223 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 2.0541 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 0.2281 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 1.0757 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -1.2860 -2.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 -1.1609 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 2.6934 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 2.3701 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -2.8922 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 -1.0083 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 0.9435 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -1.8195 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.2852 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -1.0966 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 1.2097 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 -1.9183 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 1.3642 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 0.3813 -3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 -1.2229 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -1.2572 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -2.0269 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -0.9189 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -2.0150 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -1.0096 -3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 3.7023 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 3.1125 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 -3.3902 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.2900 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -3.1764 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 -1.4053 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -1.4178 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9058 0.0768 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 2.0246 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -2.8986 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 1.7986 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 0.2508 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 1.7616 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 -2.5145 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 -2.4482 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -0.9464 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,6R,13S)-16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

4.2 InChl

InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16-,20-,21+/m1/s1

4.3 InChlKey

DTFARBHXORYQBF-HBGVWJBISA-N

4.4 Canonical SMILES

CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC

4.5 lsomeric SMILES

CC(C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.63692 0.133975 0 0
M  V30 2 C 5.13692 1 0 0
M  V30 3 C 5.63692 1.86603 0 0
M  V30 4 C 4.13692 1 0 0
M  V30 5 C 3.54913 0.190983 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 O 3.54913 1.80902 0 0
M  V30 9 C 1.73205 2 0 0
M  V30 10 C 0.866025 1.5 0 0
M  V30 11 C 0.866025 0.5 0 0
M  V30 12 C 1.73205 -4.44089e-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 O -8.88178e-16 -3 0 0
M  V30 17 C -0.866025 -2.5 0 0
M  V30 18 C -1.73205 -3 0 0
M  V30 19 C -2.59808 -2.5 0 0
M  V30 20 C -2.59808 -1.5 0 0
M  V30 21 C -1.73205 -1 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -1.11022e-16 -1 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -0.866025 0.5 0 0
M  V30 26 O -3.4641 -1 0 0
M  V30 27 C -4.33013 -1.5 0 0
M  V30 28 O -3.4641 -3 0 0
M  V30 29 C -4.33013 -2.5 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 2 4
M  V30 4 1 4 8
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 12
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 24
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 14 23
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 28
M  V30 26 1 20 21
M  V30 27 1 20 26
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 26 27
M  V30 33 1 28 29
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