CAS号:80681-45-4-升麻素苷 - Prim-O-glucosylcimifugin-科华智慧

1. 主信息

英文名:	Prim-O-glucosylcimifugin
中文名:	升麻素苷
CAS编号:	80681-45-4
化学分子式：	C₂₂H₂₈O₁₁
化学分子量：	468.4 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O
来源：	玄参防风福参
结构类型：	色原酮类
其它名称或标识：	prim-O-glucosylcimifugin prime-O-glucosylcimifugin

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 61 64 0 1 0 0 0 0 0999 V2000 4.8623 0.5130 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -1.7457 0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -0.2329 0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -3.2350 -1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0650 -1.2429 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -2.8983 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 -2.1438 -1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 0.1471 0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 2.7872 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5427 2.6274 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 3.7949 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -2.1797 -0.2363 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6968 -0.9692 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6630 -1.0830 0.5595 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3548 -1.8502 -0.2976 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2543 0.2744 0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0434 -0.5439 0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6558 -1.9657 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 0.2965 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 0.4900 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 -0.7178 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 1.5200 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 1.6276 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7325 -3.3535 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0444 -1.3224 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 1.5199 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -0.8475 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 0.2937 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 0.9703 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 1.2561 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 2.6952 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 2.4770 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 3.0413 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -2.5507 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 -0.7982 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 -0.9590 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -1.7998 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 0.1481 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -0.6599 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7134 0.2979 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1125 1.0522 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 1.4227 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 1.7342 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0284 -3.2954 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4596 -3.9846 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 -3.8813 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7612 -1.9784 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4224 -1.1188 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0415 -0.3868 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 -1.8017 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 1.8035 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 0.8630 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 -3.4108 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 -1.3888 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -2.9598 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8543 -2.6992 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 3.3245 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 2.7011 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 2.8596 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 4.0901 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 2.4137 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 12 1 0 0 0 0 4 53 1 0 0 0 0 5 13 1 0 0 0 0 5 54 1 0 0 0 0 6 15 1 0 0 0 0 6 55 1 0 0 0 0 7 18 1 0 0 0 0 7 56 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 9 23 1 0 0 0 0 9 33 1 0 0 0 0 10 22 1 0 0 0 0 10 58 1 0 0 0 0 11 31 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 27 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 57 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1

4.3 InChlKey

XIUVHOSBSDYXRG-UVTAEQIVSA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.10102 -1.13397 0 0
M  V30 2 C 8.60102 -2 0 0
M  V30 3 C 8.60102 -3 0 0
M  V30 4 C 7.60102 -2 0 0
M  V30 5 C 7.01323 -2.80902 0 0
M  V30 6 C 6.06218 -2.5 0 0
M  V30 7 C 6.06218 -1.5 0 0
M  V30 8 O 7.01323 -1.19098 0 0
M  V30 9 C 5.19615 -1 0 0
M  V30 10 C 4.33013 -1.5 0 0
M  V30 11 C 4.33013 -2.5 0 0
M  V30 12 C 5.19615 -3 0 0
M  V30 13 O 5.19615 -4 0 0
M  V30 14 C 6.06218 -4.5 0 0
M  V30 15 C 3.4641 -3 0 0
M  V30 16 O 3.4641 -4 0 0
M  V30 17 C 2.59808 -2.5 0 0
M  V30 18 C 2.59808 -1.5 0 0
M  V30 19 O 3.4641 -1 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 O 0.866025 -1.5 0 0
M  V30 22 C -3.33067e-16 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 1.11022e-16 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 O 0 -0 0 0
M  V30 28 C -0.866025 1.5 0 0
M  V30 29 O -1.73205 2 0 0
M  V30 30 O -2.59808 0.5 0 0
M  V30 31 O -2.59808 -1.5 0 0
M  V30 32 O -0.866025 -2.5 0 0
M  V30 33 O 9.46704 -2.5 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 2 4
M  V30 4 1 2 33
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 19
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 15
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 20
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 22 27
M  V30 27 1 22 23
M  V30 28 1 23 24
M  V30 29 1 23 32
M  V30 30 1 24 25
M  V30 31 1 24 31
M  V30 32 1 25 26
M  V30 33 1 25 30
M  V30 34 1 26 27
M  V30 35 1 26 28
M  V30 36 1 28 29
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