CAS号:24699-16-9-异芒果苷 - Isomangiferin-科华智慧

1. 主信息

英文名:	Isomangiferin
中文名:	异芒果苷
CAS编号:	24699-16-9
化学分子式：	C₁₉H₁₈O₁₁
化学分子量：	422.3 g/mol
SMILES：	C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
来源：	知母印度獐牙菜
结构类型：	呫吨酮类
其它名称或标识：	isomangiferin

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	10mg	HPLC≥98%	900	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 48 51 0 1 0 0 0 0 0999 V2000 -2.2285 -0.1157 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 0.6254 -2.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -2.2189 -2.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 -2.7775 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.2573 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 -0.7004 3.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 3.5138 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 4.2588 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 2.1216 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -4.1798 -0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 -2.6632 0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -0.2031 -1.4490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2010 0.6832 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2466 -1.2472 -1.4488 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3268 -1.9764 -0.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3648 -0.9787 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0132 1.6198 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 -1.6823 2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 1.1095 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 2.9986 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 1.9846 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 3.8697 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 3.3660 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 1.4244 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -0.7986 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.0415 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 -2.1919 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 -0.6656 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -2.8196 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -2.0577 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 -0.7378 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 1.2634 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 -0.7889 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -2.6516 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -0.3621 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -2.2696 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -2.3412 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 1.0823 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -1.7424 -3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -2.1857 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 4.9449 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -0.1193 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 4.4842 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -2.7888 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -0.0772 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 3.7960 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -4.4429 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -1.9816 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 24 2 0 0 0 0 10 29 1 0 0 0 0 10 47 1 0 0 0 0 11 30 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

4.2 InChl

InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1

4.3 InChlKey

CDYBOKJASDEORM-HBVDJMOISA-N

4.4 Canonical SMILES

C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[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 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 -0.5 0 0
M  V30 2 C -3.4641 -6.66134e-16 0 0
M  V30 3 C -2.59808 -0.5 0 0
M  V30 4 C -2.59808 -1.5 0 0
M  V30 5 C -3.4641 -2 0 0
M  V30 6 C -4.33013 -1.5 0 0
M  V30 7 O -5.19615 -2 0 0
M  V30 8 O -3.4641 -3 0 0
M  V30 9 O -1.73205 -5.55112e-16 0 0
M  V30 10 C -1.73205 1 0 0
M  V30 11 C -2.59808 1.5 0 0
M  V30 12 C -3.4641 1 0 0
M  V30 13 O -4.33013 1.5 0 0
M  V30 14 C -2.59808 2.5 0 0
M  V30 15 C -1.73205 3 0 0
M  V30 16 C -0.866025 2.5 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -1.22125e-15 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 1.73205 2.10942e-15 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 O 4.55191e-15 -2 0 0
M  V30 26 O 2.59808 -0.5 0 0
M  V30 27 O 2.59808 1.5 0 0
M  V30 28 O 0.866025 2.5 0 0
M  V30 29 O -1.55431e-15 3 0 0
M  V30 30 O -3.4641 3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 12
M  V30 4 1 2 3
M  V30 5 2 3 4
M  V30 6 1 3 9
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 9 10
M  V30 12 1 10 17
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 14
M  V30 16 2 12 13
M  V30 17 2 14 15
M  V30 18 1 14 30
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 29
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 19 28
M  V30 27 1 20 21
M  V30 28 1 20 27
M  V30 29 1 21 22
M  V30 30 1 21 26
M  V30 31 1 22 23
M  V30 32 1 22 24
M  V30 33 1 24 25
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
玳玳花	Citrus Aurantium	-
杜仲	Eucommia bark	Cortex Eucommiae
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae
光石韦	Bald Pyrrosia	Pyrrosia calvata
苦丁茶	Ilicis Cornutae Folium Immayuri	-
庐山石韦	Shearer’s Pyrrosia Frond	Pyrrosia sheareri
石见穿	Salviae Chinensis Herba	-
石韦	Pyrrosiae Folium	-
天仙子	Henbane Seed	Semen Hyoscyami
有柄石韦	Petioled Pyrrosia Frond	Pyrrosia petiolosa

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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