CAS号:36455-72-8-α-玉米赤霉烯醇 - alpha-Zearalenol-科华智慧

1. 主信息

英文名:	alpha-Zearalenol
中文名:	α-玉米赤霉烯醇
CAS编号:	36455-72-8
化学分子式：	C₁₈H₂₄O₅
化学分子量：	320.4 g/mol
SMILES：	CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	(-)-beta-zearalenol (3R,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one 1H-2-benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R,11E)- 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one alpha-zearalenol

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
科华智慧	1ml	10.0ug/ml	2960	-20°C	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 48 0 1 0 0 0 0 0999 V2000 5.1327 -1.1790 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 1.7265 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 1.9343 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 1.9990 -1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -2.2105 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.7792 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -0.6344 -0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6634 1.5858 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -1.5813 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 2.0889 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -2.9419 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.7530 0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7125 -2.8858 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 3.5561 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -2.3930 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 0.4318 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -0.8296 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 1.4388 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -1.2709 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 0.7844 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -1.7043 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -1.3442 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -0.1028 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 0.7017 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 1.3303 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 -0.5842 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 2.4569 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.9933 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -1.7745 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -1.1227 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 1.2565 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 2.8064 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -3.4065 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -3.6050 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 3.4268 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -2.2838 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -3.8995 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 2.9146 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 4.3660 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 3.9910 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 -1.1883 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -3.0110 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -0.6501 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -2.6803 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 0.1753 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 2.5545 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -3.0221 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 46 1 0 0 0 0 5 22 1 0 0 0 0 5 47 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 8 10 1 0 0 0 0 8 27 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 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

4.2 InChl

InChI=1S/C18H24O5/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/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

4.3 InChlKey

FPQFYIAXQDXNOR-QDKLYSGJSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

补充中

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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