CAS号:83-79-4-鱼藤酮 - Rotenone-科华智慧

1. 主信息

英文名:	Rotenone
中文名:	鱼藤酮
CAS编号:	83-79-4
化学分子式：	C₂₃H₂₂O₆
化学分子量：	394.4 g/mol
SMILES：	CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
来源：	-
结构类型：	其他黄酮类
其它名称或标识：	Rotenone

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 55 0 1 0 0 0 0 0999 V2000 -0.7703 -0.6467 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -2.0388 -1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 0.5686 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 3.1330 -1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 1.1118 1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 -1.6479 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 0.8464 -1.7706 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1501 -0.1891 -2.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4089 0.3542 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 0.1970 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 1.9874 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -1.4097 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 0.0494 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.6594 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 -1.2197 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 -0.8760 1.1461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3048 1.0251 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.1918 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 2.6472 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 0.9577 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 2.3299 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -1.4443 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.8054 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 0.3442 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.0374 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 -0.6041 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1005 -2.6383 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 1.3544 2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -1.8161 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 1.2603 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 0.2258 -3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -2.1643 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -1.1538 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 -1.3974 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -2.0837 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -1.2255 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 3.6651 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 2.0396 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 3.0852 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -2.8845 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9329 0.3125 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 -0.3331 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5815 -1.1366 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0887 -3.0436 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 -3.2378 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 1.8900 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 1.9754 3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 0.4135 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 -0.8456 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 -2.4469 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 -2.3086 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 18 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 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-prop-1-en-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/C23H22O6/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/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1

4.3 InChlKey

JUVIOZPCNVVQFO-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 2 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
地瓜子	Wayaka Yambean Seed	Pachyrhizus erosus
豆薯	Wayaka Yambean	Pachyrrhizus erosus
灰叶根	Purple Tephrosia Root	Tephrosia purpurea
鸡血藤根	Leatherleaf Millettia Root	Millettia reticulata
苦檀子	Thickfruit Millettia	Millettia pachycarpa
毛蕊花	Flannel Mullein	Verbascum thapsus
毛鱼藤	Tubaroot Jewelvine	Derris elliptica
鱼藤	Trifoliate Jewelvine	Derris trifoliata

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7. 相关靶点

基因靶点	靶点位置	参考文献
APP	21q21.3	22229260
BCL2L1	20q11.21	25522273
CAMK2A	5q32	22526376
CASP3	4q35.1	22526376
CFLAR	2q33.1	25522273
CNTNAP1	17q21.2	23816754
MB	22q12.3	21742033
NDUFS4	5q11.2	21383081
NDUFV1	11q13.2	22244441
NDUFV1	11q13.2	25452141

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8. 相关疾病

疾病名称	疾病类型	参考文献
Alzheimer's Disease	disease	22229260
Demyelinating Diseases	group	23816754
Hyperalgesia	phenotype	22244441
Lung Neoplasms	group	25522273
Nerve Degeneration	phenotype	21742033
Nerve Degeneration	phenotype	21383081
Neuralgia	phenotype	22244441
Neurotoxicity Syndromes	group	21742033
Parkinson Disease	disease	21383081

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