CAS号:84272-85-5-5-O-甲基维斯阿米醇苷 - 5-O-Methylvisammioside-科华智慧

1. 主信息

英文名:	5-O-Methylvisammioside
中文名:	5-O-甲基维斯阿米醇苷
CAS编号:	84272-85-5
化学分子式：	C₂₂H₂₈O₁₀
化学分子量：	452.5 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)OC
来源：	防风
结构类型：	色原酮类
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	150	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 60 63 0 1 0 0 0 0 0999 V2000 1.8319 0.7741 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -0.9228 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 -0.6481 -1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 2.5251 1.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 1.0698 2.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 -1.0730 1.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -3.1740 -1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 2.5065 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -2.2297 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6748 1.6072 0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 0.8788 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 0.6814 -1.9856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2120 0.4883 -0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6077 1.1055 1.1641 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0340 0.7182 1.5552 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2584 -0.7870 1.4102 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7802 1.7151 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 -1.2771 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9020 0.8470 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -0.2085 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 2.2690 -2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -0.4824 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 -2.7938 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 1.1932 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -1.5189 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 0.1577 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -1.1866 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 0.4612 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1311 -0.6991 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -1.9398 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 3.0995 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4778 -3.1570 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 0.7266 -3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 0.9589 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 0.8069 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 1.2812 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 -1.3174 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 2.1122 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 2.5401 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -0.8295 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.2460 -3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -1.2098 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -0.0438 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 3.0572 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 2.4576 -3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 2.3975 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 -3.2910 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -3.1359 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -2.5532 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 2.8129 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 0.5980 3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1249 -0.6179 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -4.1421 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1015 -0.5076 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3083 2.4726 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 3.2700 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 4.0645 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 -3.7501 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4466 -2.9046 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9322 -3.7797 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 50 1 0 0 0 0 5 15 1 0 0 0 0 5 51 1 0 0 0 0 6 16 1 0 0 0 0 6 52 1 0 0 0 0 7 23 1 0 0 0 0 7 53 1 0 0 0 0 8 24 1 0 0 0 0 8 31 1 0 0 0 0 9 27 1 0 0 0 0 9 30 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-4-methoxy-7-methyl-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one

4.2 InChl

InChI=1S/C22H28O10/c1-9-5-11(24)16-13(29-9)7-12-10(20(16)28-4)6-15(30-12)22(2,3)32-21-19(27)18(26)17(25)14(8-23)31-21/h5,7,14-15,17-19,21,23,25-27H,6,8H2,1-4H3/t14-,15+,17-,18+,19-,21+/m1/s1

4.3 InChlKey

QVGFPTYGKPLXPK-OOBAEQHESA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)OC

4.5 lsomeric SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.30051 3.71665 0 0
M  V30 2 C 4.43448 3.21665 0 0
M  V30 3 C 3.56846 3.71665 0 0
M  V30 4 C 2.70243 3.21665 0 0
M  V30 5 O 1.83641 3.71665 0 0
M  V30 6 C 2.70243 2.21665 0 0
M  V30 7 C 1.83641 1.71665 0 0
M  V30 8 C 1.83641 0.716651 0 0
M  V30 9 C 2.70243 0.216651 0 0
M  V30 10 C 3.56846 0.716651 0 0
M  V30 11 C 3.56846 1.71665 0 0
M  V30 12 O 4.43448 2.21665 0 0
M  V30 13 O 2.49452 -0.761497 0 0
M  V30 14 C 1.5 -0.866025 0 0
M  V30 15 C 1.09326 0.0475201 0 0
M  V30 16 C 1 -1.73205 0 0
M  V30 17 C 1 -2.73205 0 0
M  V30 18 C 1.86603 -2.23205 0 0
M  V30 19 O -7.21645e-16 -1.73205 0 0
M  V30 20 C -0.5 -0.866025 0 0
M  V30 21 C -1.5 -0.866025 0 0
M  V30 22 C -2 -5.55112e-16 0 0
M  V30 23 C -1.5 0.866025 0 0
M  V30 24 C -0.5 0.866025 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 C -5.55112e-16 1.73205 0 0
M  V30 27 O -0.5 2.59808 0 0
M  V30 28 O -2 1.73205 0 0
M  V30 29 O -3 -3.88578e-16 0 0
M  V30 30 O -2 -1.73205 0 0
M  V30 31 O 0.970383 2.21665 0 0
M  V30 32 C 0.970383 3.21665 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 31
M  V30 11 1 8 15
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 13
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 16 19
M  V30 23 1 19 20
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 30
M  V30 28 1 22 23
M  V30 29 1 22 29
M  V30 30 1 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
M  V30 35 1 31 32
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
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
绢毛蔷薇	Silky Rose	Rosa sericea

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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