CAS号:94367-42-7-美迪紫檀苷 - Methylnissolin-3-O-glucoside-科华智慧

1. 主信息

英文名:	Methylnissolin-3-O-glucoside
中文名:	美迪紫檀苷
CAS编号:	94367-42-7
化学分子式：	C₂₃H₂₆O₁₀
化学分子量：	462.4 g/mol
SMILES：	COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC
来源：	黄芪
结构类型：	黄烷类/异黄烷类/黄烷醇类
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	5mg	HPLC≥98%	640	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 59 63 0 1 0 0 0 0 0999 V2000 -3.0852 0.9857 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -0.6548 0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 2.2793 -1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 1.6721 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 -0.6977 -0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 -3.0242 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 1.7672 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.7408 1.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -2.8537 0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -2.9843 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 2.3674 -0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5500 2.1902 0.8621 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6444 0.9653 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 -0.6387 -0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2650 2.9759 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -1.9160 -0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0444 2.0919 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 0.6039 -0.0384 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5649 -1.8107 -0.2499 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6036 0.5588 -0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5762 0.2529 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 2.1327 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 1.9353 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 0.3677 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 1.8148 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -3.0251 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 1.9762 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 -1.0666 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 1.7998 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -0.9702 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -1.6822 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -2.4418 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2253 -3.2303 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 2.9815 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 3.0436 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 -0.5858 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -2.1000 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 2.9656 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0591 4.0266 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7111 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 -1.7295 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 0.6389 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.9082 2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 0.9180 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -3.1121 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -3.9497 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 2.0084 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 1.6745 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8963 -1.4573 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 -0.7280 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 -2.8773 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 1.6918 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -3.6332 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -2.9254 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -1.7462 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -3.2116 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 -2.8460 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 -2.7723 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 -4.3113 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 50 1 0 0 0 0 6 16 1 0 0 0 0 6 51 1 0 0 0 0 7 18 1 0 0 0 0 7 52 1 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 31 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 21 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 29 2 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23+/m0/s1

4.3 InChlKey

PCIXSTFFMHVOMF-PBGSHFJYSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC

4.5 lsomeric SMILES

COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.21323 0.517375 0 0
M  V30 2 O 8.43312 -0.0492 0 0
M  V30 3 C 7.59824 0.433011 0 0
M  V30 4 C 6.7632 -0.048943 0 0
M  V30 5 C 5.92786 0.433343 0 0
M  V30 6 C 5.92805 1.39808 0 0
M  V30 7 C 6.76359 1.88004 0 0
M  V30 8 C 7.59843 1.39775 0 0
M  V30 9 C 4.25767 1.39842 0 0
M  V30 10 C 3.42233 1.8807 0 0
M  V30 11 O 2.58729 1.39875 0 0
M  V30 12 C 2.5871 0.434009 0 0
M  V30 13 C 3.42194 -0.0482771 0 0
M  V30 14 C 4.25748 0.433676 0 0
M  V30 15 O 5.09282 -0.0486101 0 0
M  V30 16 C 3.42169 -1.01242 0 0
M  V30 17 C 2.5866 -1.49427 0 0
M  V30 18 C 1.75175 -1.01198 0 0
M  V30 19 C 1.752 -0.0478432 0 0
M  V30 20 O 0.875614 -1.51752 0 0
M  V30 21 C -0.000262808 -1.01153 0 0
M  V30 22 C -0.876402 -1.51706 0 0
M  V30 23 C -1.75228 -1.01107 0 0
M  V30 24 C -1.75202 0.000455196 0 0
M  V30 25 C -0.875876 0.505991 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C -0.875614 1.51752 0 0
M  V30 28 O -1.75149 2.02351 0 0
M  V30 29 O -2.62789 0.506446 0 0
M  V30 30 O -2.62842 -1.51661 0 0
M  V30 31 O -0.876665 -2.52859 0 0
M  V30 32 O 6.76314 -1.01308 0 0
M  V30 33 C 7.64389 -1.40529 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 1 4 32
M  V30 7 1 5 15
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 2 7 8
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 19
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 16
M  V30 20 1 14 15
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 20
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 1 32 33
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