CAS号:23445-00-3-当药醇苷 - Swertianolin-科华智慧

1. 主信息

英文名:	Swertianolin
中文名:	当药醇苷
CAS编号:	23445-00-3
化学分子式：	C₂₀H₂₀O₁₁
化学分子量：	436.4 g/mol
SMILES：	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	大籽獐牙菜抱茎獐牙菜黑边假龙胆叶萼獐牙菜显脉獐牙菜
结构类型：	呫吨酮类
其它名称或标识：	1,5-dihydroxy-3-methoxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyxanthen-9-one swertianolin

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%	1152	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 51 54 0 1 0 0 0 0 0999 V2000 2.5159 -0.0547 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 0.5210 1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -2.0341 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 -1.2797 -1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -0.0368 2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 0.4729 -3.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 1.5176 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -1.3050 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 4.1103 -0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -3.1425 0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 -1.7030 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -0.9032 0.4763 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6163 -1.2315 -0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7659 -0.5998 1.3237 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6635 -0.1736 -1.5281 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8443 0.3998 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1727 -0.5405 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 1.3693 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 0.9474 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 1.8574 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 2.7127 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.4625 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.8062 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 3.2008 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 3.6270 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 0.2057 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -2.1200 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 -0.0982 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -1.4086 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -2.4173 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0982 -0.6246 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -0.0673 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 -2.2254 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -1.5299 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 0.8074 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.3740 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -1.4855 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -0.6192 -3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 -1.8262 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2047 -0.3989 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 0.1584 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 0.5385 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 3.0773 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 4.6707 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 0.7260 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 -3.4340 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 4.9860 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -3.9684 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 -1.0387 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7124 -0.1975 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2390 0.1334 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 8 22 2 0 0 0 0 9 24 1 0 0 0 0 9 47 1 0 0 0 0 10 27 1 0 0 0 0 10 48 1 0 0 0 0 11 29 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 30 46 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

4.2 InChl

InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1

4.3 InChlKey

XMVBNLMKPMPWAX-DIKOWXHZSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -5.5 0 0
M  V30 2 O 6.06218 -4.5 0 0
M  V30 3 C 5.19615 -4 0 0
M  V30 4 C 4.33013 -4.5 0 0
M  V30 5 C 3.4641 -4 0 0
M  V30 6 C 3.4641 -3 0 0
M  V30 7 C 4.33013 -2.5 0 0
M  V30 8 C 5.19615 -3 0 0
M  V30 9 O 4.33013 -1.5 0 0
M  V30 10 C 3.4641 -1 0 0
M  V30 11 C 3.4641 2.33147e-15 0 0
M  V30 12 C 2.59808 0.5 0 0
M  V30 13 C 1.73205 -6.10623e-16 0 0
M  V30 14 C 1.73205 -1 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 2.59808 -2.5 0 0
M  V30 17 O 1.73205 -3 0 0
M  V30 18 O 0.866025 -1.5 0 0
M  V30 19 C -1.34131e-15 -1 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -1.73205 -1 0 0
M  V30 22 C -1.73205 -2.77556e-16 0 0
M  V30 23 C -0.866025 0.5 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 O -1.73205 2 0 0
M  V30 27 O -2.59808 0.5 0 0
M  V30 28 O -2.59808 -1.5 0 0
M  V30 29 O -0.866025 -2.5 0 0
M  V30 30 O 4.33013 0.5 0 0
M  V30 31 O 2.59808 -4.5 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 31
M  V30 8 1 6 16
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 30
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 18
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
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