CAS号:17878-69-2-O-甲基柄曲菌素 - O-Methylsterigmatocystin-科华智慧

1. 主信息

英文名:	O-Methylsterigmatocystin
中文名:	O-甲基柄曲菌素
CAS编号:	17878-69-2
化学分子式：	C₁₉H₁₄O₆
化学分子量：	338.3 g/mol
SMILES：	COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC
来源：	微生物
结构类型：	-
其它名称或标识：	O-methylsterigmatocystin

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%	1575	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	2700	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 39 43 0 1 0 0 0 0 0999 V2000 -3.9461 0.9068 0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -0.9011 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -1.4937 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 3.3753 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 1.9212 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 0.4880 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -1.3161 0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2248 -0.5149 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9205 -0.2106 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 1.0081 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -0.2598 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 -2.1051 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 0.9473 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 2.2124 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 2.1801 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -1.8277 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.9021 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -0.4323 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -1.5549 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.5754 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -2.8312 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -1.8530 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -2.9789 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 3.9303 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 0.9832 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -1.9361 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 -0.7353 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -2.8084 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 3.1543 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 -2.2321 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 -3.7148 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -1.9810 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -3.9722 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 4.3254 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 3.1884 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 4.7540 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 1.9479 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 1.1252 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 0.2918 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 17 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14(19),15,17-heptaen-13-one

4.2 InChl

InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1

4.3 InChlKey

JKUJKKGMOZDDJV-ZRNGKTOUSA-N

4.4 Canonical SMILES

COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC

4.5 lsomeric SMILES

COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.10788 -3.46595 0 0
M  V30 2 O 5.01043 -2.93637 0 0
M  V30 3 C 5.00307 -1.88995 0 0
M  V30 4 C 5.82817 -1.40581 0 0
M  V30 5 C 5.82144 -0.449183 0 0
M  V30 6 C 4.98962 0.0233048 0 0
M  V30 7 C 4.16451 -0.460835 0 0
M  V30 8 C 4.17124 -1.41746 0 0
M  V30 9 C 3.34614 -1.9016 0 0
M  V30 10 O 3.3535 -2.94802 0 0
M  V30 11 C 2.51431 -1.42912 0 0
M  V30 12 C 1.68921 -1.91326 0 0
M  V30 13 C 0.857385 -1.44077 0 0
M  V30 14 C 0.850658 -0.48414 0 0
M  V30 15 C 1.67576 -0 0 0
M  V30 16 C 2.50759 -0.472488 0 0
M  V30 17 O 3.33269 0.0116524 0 0
M  V30 18 C 1.67576 0.9677 0 0
M  V30 19 C 1.67576 1.93569 0 0
M  V30 20 C 0.8251 2.41983 0 0
M  V30 21 O 0 1.93569 0 0
M  V30 22 C 0 0.9677 0 0
M  V30 23 O -0 -0 0 0
M  V30 24 O 1.69657 -2.95967 0 0
M  V30 25 C 0.794027 -3.48926 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 17
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 24
M  V30 17 2 13 14
M  V30 18 1 14 23
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 15 18
M  V30 22 1 16 17
M  V30 23 1 18 22
M  V30 24 1 18 19
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 24 25
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