CAS号:116521-73-4-- - (S)-Moluccanin-科华智慧

1. 主信息

英文名:	(S)-Moluccanin
中文名:	-
CAS编号:	116521-73-4
化学分子式：	C₂₀H₁₈O₈
化学分子量：	386.4 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C4C(=C3)C=CC(=O)O4)CO
来源：	-
结构类型：	-
其它名称或标识：	-

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%	1440	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 46 49 0 1 0 0 0 0 0999 V2000 0.1402 -0.5375 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 2.2308 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 4.0384 0.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -1.7922 -0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -0.7213 -2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 -1.1483 2.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 -1.4137 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9296 -2.4079 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 0.5368 -0.5153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4118 1.7790 0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1627 0.0158 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 2.9554 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.1330 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 1.2099 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 -0.3318 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -0.1172 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 1.5666 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -1.1310 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.5733 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -0.7616 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 -0.5979 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -0.8123 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 -0.9451 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 0.8853 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4780 -0.0964 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 -1.5175 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -0.3445 -3.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -0.9822 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 0.7620 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 1.5602 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 2.7121 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 3.2828 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -0.2205 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 0.1684 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 2.6169 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 -2.1789 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 4.7773 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 1.9238 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5386 0.1290 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4750 -1.4373 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -0.5079 -4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 0.7216 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -0.9808 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -1.6354 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 0.0686 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 -1.2936 4.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 37 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 23 1 0 0 0 0 7 40 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one

4.2 InChl

InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-13-5-10-3-4-18(22)27-12(10)8-14(13)28-20/h3-8,17,20-21,23H,9H2,1-2H3/t17-,20-/m0/s1

4.3 InChlKey

GBLZBLJGCQTQMB-PXNSSMCTSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C4C(=C3)C=CC(=O)O4)CO

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(O2)C=C4C(=C3)C=CC(=O)O4)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.79423 1.5 0 0
M  V30 2 O -7.79423 0.5 0 0
M  V30 3 C -6.9282 9.32587e-15 0 0
M  V30 4 C -6.06218 0.5 0 0
M  V30 5 C -5.19615 7.66054e-15 0 0
M  V30 6 C -5.19615 -1 0 0
M  V30 7 C -6.06218 -1.5 0 0
M  V30 8 C -6.9282 -1 0 0
M  V30 9 O -7.79423 -1.5 0 0
M  V30 10 O -6.06218 -2.5 0 0
M  V30 11 C -5.19615 -3 0 0
M  V30 12 C -4.33013 0.5 0 0
M  V30 13 C -4.33013 1.5 0 0
M  V30 14 O -3.4641 2 0 0
M  V30 15 C -2.59808 1.5 0 0
M  V30 16 C -2.59808 0.5 0 0
M  V30 17 O -3.4641 5.55112e-15 0 0
M  V30 18 C -1.73205 2.55351e-15 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -1.73205 2 0 0
M  V30 22 C 1.92296e-15 2 0 0
M  V30 23 C 0.866025 1.5 0 0
M  V30 24 C 0.866025 0.5 0 0
M  V30 25 O 1.73205 5.55112e-16 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 C -5.19615 2 0 0
M  V30 28 O -5.19615 3 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 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 12 17
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 27
M  V30 17 1 14 15
M  V30 18 1 15 21
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 2 18 19
M  V30 23 1 19 26
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 20 22
M  V30 27 2 22 23
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 24 26
M  V30 31 1 27 28
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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