CAS号:123702-97-6-桑辛素O - CID 42604718-科华智慧

1. 主信息

英文名:	CID 42604718
中文名:	桑辛素O
CAS编号:	123702-97-6
化学分子式：	C₁₉H₁₈O₅
化学分子量：	326.3 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O
来源：	桑
结构类型：	其他化合物
其它名称或标识：	moracin O

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%	2400	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 42 45 0 1 0 0 0 0 0999 V2000 -3.6657 -1.0942 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6625 -0.3058 1.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -0.7530 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -2.7323 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 1.9657 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -0.0242 -0.5472 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9072 -0.2879 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 1.3134 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 0.9146 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -0.4701 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 0.8101 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4731 -1.6578 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 1.7234 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 1.0728 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -1.1509 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -0.3231 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 1.4962 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.3539 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 0.1025 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 1.1694 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -1.2087 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -1.4529 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 0.9252 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -0.3861 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -0.0449 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 1.6409 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 2.1037 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8846 0.5960 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 1.7829 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1235 0.9027 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4248 -1.8417 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -2.4694 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 -1.7372 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 2.8044 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.2302 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5096 -0.4623 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 2.5167 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 2.1980 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -2.0584 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1943 -0.5765 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -3.3435 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 2.8000 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(6R)-6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol

4.2 InChl

InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1

4.3 InChlKey

HMTMYIWMPJSCAZ-GOSISDBHSA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O

4.5 lsomeric SMILES

CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.80973 -2.66454e-15 0 0
M  V30 2 C 7.30973 -0.866025 0 0
M  V30 3 C 7.30973 -1.86603 0 0
M  V30 4 C 6.30973 -0.866025 0 0
M  V30 5 C 5.72195 -1.67504 0 0
M  V30 6 C 4.77089 -1.36603 0 0
M  V30 7 C 4.77089 -0.366025 0 0
M  V30 8 O 5.72195 -0.0570084 0 0
M  V30 9 C 3.90487 0.133975 0 0
M  V30 10 C 3.03884 -0.366025 0 0
M  V30 11 C 3.03884 -1.36603 0 0
M  V30 12 C 3.90487 -1.86603 0 0
M  V30 13 C 2.08779 -1.67504 0 0
M  V30 14 C 1.5 -0.866025 0 0
M  V30 15 O 2.08779 -0.0570084 0 0
M  V30 16 C 0.5 -0.866025 0 0
M  V30 17 C 1.11022e-16 -1.73205 0 0
M  V30 18 C -1 -1.73205 0 0
M  V30 19 C -1.5 -0.866025 0 0
M  V30 20 C -1 -2.77556e-16 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 O -1.5 0.866025 0 0
M  V30 23 O -1.5 -2.59808 0 0
M  V30 24 O 8.17576 -1.36603 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 2 24
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 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 18 23
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 20 22
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