CAS号:10048-13-2-柄曲菌素 - Sterigmatocystin-科华智慧

1. 主信息

英文名:	Sterigmatocystin
中文名:	柄曲菌素
CAS编号:	10048-13-2
化学分子式：	C₁₈H₁₂O₆
化学分子量：	324.3 g/mol
SMILES：	COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	Sterigmatocystin

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	5mg	HPLC≥98%	3040	-20℃	现货	-
科华智慧	1mg	98%	400	-20℃	现货	-
科华智慧	5mg	98%	1600	-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 36 40 0 1 0 0 0 0 0999 V2000 -3.7672 0.7922 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -1.0846 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -1.4347 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 3.4311 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 2.0708 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 0.7323 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -1.3832 0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9819 -0.6396 0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6984 -0.2376 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 0.9513 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -0.2278 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -2.2049 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 1.0074 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 2.1828 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 2.2097 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -1.9906 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 1.0246 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 -0.2817 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -1.4377 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -0.3657 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -2.6883 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -1.6178 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -2.7770 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 3.9690 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -1.9781 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 -0.8655 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -2.8849 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 3.1006 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 -2.4327 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -3.5974 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -1.7086 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -3.7504 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 4.3168 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 3.2314 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 4.8234 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 0.4521 -0.2640 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 36 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 25 1 0 0 0 0 8 26 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 27 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 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one

4.2 InChl

InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1

4.3 InChlKey

UTSVPXMQSFGQTM-DCXZOGHSSA-N

4.4 Canonical SMILES

COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O

4.5 lsomeric SMILES

COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.55636 -1.59029 0 0
M  V30 2 O -1.65231 -1.05983 0 0
M  V30 3 C -1.65968 -0.0116718 0 0
M  V30 4 C -0.83321 0.473273 0 0
M  V30 5 C -0.839949 1.43149 0 0
M  V30 6 C -1.67316 1.90476 0 0
M  V30 7 C -1.67316 2.87407 0 0
M  V30 8 C -1.67316 3.84367 0 0
M  V30 9 C -2.52523 4.32861 0 0
M  V30 10 O -3.3517 3.84367 0 0
M  V30 11 C -3.3517 2.87407 0 0
M  V30 12 O -3.3517 1.90476 0 0
M  V30 13 C -2.49963 1.41982 0 0
M  V30 14 C -2.49289 0.461601 0 0
M  V30 15 O -0.0134774 1.91643 0 0
M  V30 16 C 0.819733 1.44316 0 0
M  V30 17 C 1.6462 1.92811 0 0
M  V30 18 C 2.47941 1.45483 0 0
M  V30 19 C 2.48615 0.496616 0 0
M  V30 20 C 1.65968 0.0116718 0 0
M  V30 21 C 0.826471 0.484945 0 0
M  V30 22 C -0 -0 0 0
M  V30 23 O 0.00737121 -1.04816 0 0
M  V30 24 O 1.66705 -1.03649 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 14
M  V30 4 2 3 4
M  V30 5 1 4 22
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 15
M  V30 9 1 6 13
M  V30 10 1 6 7
M  V30 11 1 7 11
M  V30 12 1 7 8
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 20 24
M  V30 27 1 21 22
M  V30 28 2 22 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
麦芽	Germited Barley	Fructus Hordei Germitus

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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