CAS号:17924-92-4-玉米赤霉烯酮 - Zearalenone-科华智慧

1. 主信息

英文名:	Zearalenone
中文名:	玉米赤霉烯酮
CAS编号:	17924-92-4
化学分子式：	C₁₈H₂₂O₅
化学分子量：	318.4 g/mol
SMILES：	CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
来源：	-
结构类型：	其他黄酮类
其它名称或标识：	F 2 Toxin F-2 Toxin F2 Toxin Toxin, F-2 Toxin, F2

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	5mg	HPLC≥98%	302	点击购买	-20℃	现货	-
科华智慧	1ml	50µg/ml in Acetonitrile	768	点击购买	2-8℃	现货	-
科华智慧	10mg	BR，98%	288	点击购买	-20℃	现货	-
科华智慧	25mg	BR，98%	480	点击购买	-20℃	现货	-
科华智慧	100mg	BR，98%	1440	点击购买	-20℃	现货	-
科华智慧	1g	BR，98%	9600	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 45 46 0 1 0 0 0 0 0999 V2000 -0.0645 1.7024 0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -0.8965 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 2.0999 -1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 2.0501 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 -2.2344 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 1.9516 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 1.4491 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 2.6734 0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8709 0.7007 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -1.7642 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -0.6785 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -3.0068 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 3.3754 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7814 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 0.4834 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -2.3237 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -0.7926 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 1.5165 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -1.2224 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 0.8233 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -1.6928 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -1.3438 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 -0.0885 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.1020 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 2.6336 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 2.3108 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.8041 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 3.4220 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 1.2659 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 0.5720 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -1.3508 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -2.0520 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -3.4089 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -3.7813 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 4.1373 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 3.8574 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 2.6585 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 -2.0801 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -3.7325 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -2.9459 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.6123 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -2.6811 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 0.1877 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 2.6291 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -1.8293 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

4.2 InChl

InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1

4.3 InChlKey

MBMQEIFVQACCCH-QBODLPLBSA-N

4.4 Canonical SMILES

CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1

4.5 lsomeric SMILES

C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866642 -1.50036 0 0
M  V30 2 C 0.866649 -0.50036 0 0
M  V30 3 C 1.73285 -0.00027206 0 0
M  V30 4 C 2.59863 -0.500132 0 0
M  V30 5 C 3.46459 -0.000477118 0 0
M  V30 6 C 3.46482 1.00015 0 0
M  V30 7 O 4.33091 1.50005 0 0
M  V30 8 C 2.59904 1.50001 0 0
M  V30 9 C 2.59878 2.49978 0 0
M  V30 10 C 1.73213 3.00014 0 0
M  V30 11 C 0.866177 2.50048 0 0
M  V30 12 C 0.000394994 3.00034 0 0
M  V30 13 C -0.866058 2.49982 0 0
M  V30 14 C -0.865795 1.50006 0 0
M  V30 15 C -1.73149 0.999947 0 0
M  V30 16 C -2.59744 1.4996 0 0
M  V30 17 C -2.5977 2.49937 0 0
M  V30 18 C -1.73201 2.99948 0 0
M  V30 19 O -3.46392 2.99918 0 0
M  V30 20 O -1.73122 -0.000126148 0 0
M  V30 21 C -1.27047e-05 1.0002 0 0
M  V30 22 O 0.866072 1.50009 0 0
M  V30 23 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 23
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 14 21
M  V30 18 2 15 16
M  V30 19 1 15 20
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 2 21 22
M  V30 24 1 21 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
山黄皮	Hollowed Wampee	Clausena excavata

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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