CAS号:2061-64-5-过氧麦角甾醇 - Ergosterol peroxide-科华智慧

1. 主信息

英文名:	Ergosterol peroxide
中文名:	过氧麦角甾醇
CAS编号:	2061-64-5
化学分子式：	C₂₈H₄₄O₃
化学分子量：	428.6 g/mol
SMILES：	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C
来源：	微生物
结构类型：	-
其它名称或标识：	3-hydroxy-5,7-epidioxyergosta-6,22-diene 5,8-epidioxyergosta-6,22-dien-3-ol ergosterol endoperoxide ergosterol peroxide ergosterol-5,8-peroxide

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	1mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	1600	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 75 79 0 1 0 0 0 0 0999 V2000 2.3483 -1.6173 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -1.5325 0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 -0.5109 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -0.6217 -0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2269 -0.6317 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3259 0.7635 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6012 0.5393 -0.2567 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8594 0.7900 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2280 -0.6829 -0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9851 0.1635 0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4883 1.9789 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 1.8479 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -1.8707 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -1.3690 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 1.2178 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -1.0347 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -1.1087 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -0.8839 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 0.6043 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 1.7752 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 0.8970 -0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2024 1.0137 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -0.4196 0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0661 2.4064 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 0.3893 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 -0.1885 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 -0.7095 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9894 0.0171 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 -2.2264 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9322 1.5319 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2796 -0.5278 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.5462 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 0.7800 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 0.3413 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 2.1352 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 2.8850 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 1.8908 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.7331 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -2.6799 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -2.2619 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -1.6405 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 -1.8445 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 0.6399 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 2.2698 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -1.3066 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -1.4087 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 -0.3685 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -1.9471 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 0.7419 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -0.3006 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.4513 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 1.7248 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 1.5753 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 2.8116 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 0.7229 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 1.7178 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7293 1.2602 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -1.0957 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 2.6517 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 2.8953 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 2.8712 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 0.5052 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4239 -0.2229 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -0.3051 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6783 -0.5347 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0532 -0.1511 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5752 -2.6855 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 -2.7021 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 -2.4743 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8265 1.7653 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8457 2.0159 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0938 1.9894 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1503 0.0437 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 -0.4682 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4541 -1.5700 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 23 1 0 0 0 0 3 63 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

4.2 InChl

InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1

4.3 InChlKey

VXOZCESVZIRHCJ-KGHQQZOUSA-N

4.4 Canonical SMILES

CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C

4.5 lsomeric SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.98155 1.69431 0 0
M  V30 2 C 5.2827 2.62116 0 0
M  V30 3 C 6.23596 2.82378 0 0
M  V30 4 C 4.6306 3.34539 0 0
M  V30 5 C 4.93175 4.27224 0 0
M  V30 6 C 3.67735 3.14277 0 0
M  V30 7 C 3.02525 3.867 0 0
M  V30 8 C 2.07199 3.66438 0 0
M  V30 9 C 1.41989 4.38861 0 0
M  V30 10 C 1.77084 2.73753 0 0
M  V30 11 C 2.34366 1.9491 0 0
M  V30 12 C 1.77084 1.16067 0 0
M  V30 13 C 0.843986 1.46183 0 0
M  V30 14 C 0.843986 2.43638 0 0
M  V30 15 C -1.08197e-15 2.92365 0 0
M  V30 16 C -0.843986 2.43638 0 0
M  V30 17 C -0.843986 1.46183 0 0
M  V30 18 C 1.89344e-15 0.974551 0 0
M  V30 19 C -1.08945e-15 1.34536e-15 0 0
M  V30 20 C -0.843986 -0.487275 0 0
M  V30 21 C -1.68797 1.19017e-15 0 0
M  V30 22 C -1.68797 0.974551 0 0
M  V30 23 C -2.53196 1.46183 0 0
M  V30 24 C -3.37594 0.974551 0 0
M  V30 25 C -3.37594 -4.32787e-16 0 0
M  V30 26 C -2.53196 -0.487275 0 0
M  V30 27 O -4.21993 -0.487275 0 0
M  V30 28 C -1.68797 1.9491 0 0
M  V30 29 O -0.843986 -0.487275 0 0
M  V30 30 O -0 -0 0 0
M  V30 31 C -0.118567 2.28392 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 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 10 14
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 31
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 1 17 18
M  V30 22 1 18 30
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 21 29
M  V30 29 1 22 23
M  V30 30 1 22 28
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 29 30
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