CAS号:64809-67-2-新芒果苷 - Neomangiferin-科华智慧

1. 主信息

英文名:	Neomangiferin
中文名:	新芒果苷
CAS编号:	64809-67-2
化学分子式：	C₂₅H₂₈O₁₆
化学分子量：	584.5 g/mol
SMILES：	C1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)C5C(C(C(C(O5)CO)O)O)O)O
来源：	知母
结构类型：	呫吨酮类
其它名称或标识：	7-O-beta-D-glucopyranosyl-mangiferin neomangiferin

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%	500	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 69 73 0 1 0 0 0 0 0999 V2000 5.9639 -0.4429 -0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 0.3208 0.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 2.6858 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8363 3.3121 1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8009 1.8707 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -1.3194 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8316 1.2378 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 3.0855 0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6045 -0.1748 -2.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7962 -2.0770 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -2.2947 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 1.0613 -1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 -1.5621 1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 1.7859 2.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 0.5864 -1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 -3.2533 1.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 1.7246 0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5013 2.3471 0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8790 0.4857 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6056 1.2905 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2020 0.1033 -0.7805 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4518 1.3530 -1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3703 1.7452 0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6141 -0.2403 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7479 0.0206 -1.3572 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9318 1.6388 0.8879 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3558 -0.0043 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2404 -1.0129 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.0848 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.2347 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 1.9121 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -0.5922 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -1.5872 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 -1.9081 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.2712 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 -1.5503 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.0400 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -2.0089 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -0.8061 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -2.5208 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -2.7507 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 1.4790 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4687 2.8875 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 0.7694 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 0.9649 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 0.4119 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 2.1402 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0366 1.1001 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3576 -0.8100 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 2.3549 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7064 0.7145 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2140 -0.6842 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3634 -1.4037 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 1.1889 2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 2.9211 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 2.9136 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 3.9643 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5384 1.2768 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -2.6825 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2523 2.0943 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2387 3.6663 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 0.5545 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 -2.3649 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -0.0640 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 1.1962 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -3.5067 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 0.8886 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 -0.8752 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -3.8749 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 56 1 0 0 0 0 4 18 1 0 0 0 0 4 57 1 0 0 0 0 5 20 1 0 0 0 0 5 58 1 0 0 0 0 6 27 1 0 0 0 0 6 36 1 0 0 0 0 7 22 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 25 1 0 0 0 0 9 62 1 0 0 0 0 10 28 1 0 0 0 0 10 63 1 0 0 0 0 11 33 1 0 0 0 0 11 38 1 0 0 0 0 12 29 1 0 0 0 0 12 65 1 0 0 0 0 13 30 1 0 0 0 0 13 68 1 0 0 0 0 14 31 1 0 0 0 0 14 67 1 0 0 0 0 15 35 2 0 0 0 0 16 40 1 0 0 0 0 16 69 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 28 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 30 34 2 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 38 41 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 41 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1

4.3 InChlKey

VUWOVGXVRYBSGI-IRXABLMPSA-N

4.4 Canonical SMILES

C1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)C5C(C(C(C(O5)CO)O)O)O)O

4.5 lsomeric SMILES

C1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 0.5 0 0
M  V30 2 C -5.19615 4.77396e-15 0 0
M  V30 3 C -5.19615 -1 0 0
M  V30 4 C -6.06218 -1.5 0 0
M  V30 5 C -6.9282 -1 0 0
M  V30 6 C -6.9282 5.9952e-15 0 0
M  V30 7 O -7.79423 0.5 0 0
M  V30 8 C -7.79423 1.5 0 0
M  V30 9 C -6.9282 2 0 0
M  V30 10 C -6.9282 3 0 0
M  V30 11 C -7.79423 3.5 0 0
M  V30 12 C -8.66025 3 0 0
M  V30 13 O -8.66025 2 0 0
M  V30 14 C -9.52628 3.5 0 0
M  V30 15 O -9.52628 4.5 0 0
M  V30 16 O -7.79423 4.5 0 0
M  V30 17 O -6.06218 3.5 0 0
M  V30 18 O -6.06218 1.5 0 0
M  V30 19 O -7.79423 -1.5 0 0
M  V30 20 O -4.33013 -1.5 0 0
M  V30 21 C -3.4641 -1 0 0
M  V30 22 C -3.4641 2.94556e-15 0 0
M  V30 23 C -4.33013 0.5 0 0
M  V30 24 O -4.33013 1.5 0 0
M  V30 25 C -2.59808 0.5 0 0
M  V30 26 C -1.73205 1.11022e-15 0 0
M  V30 27 C -1.73205 -1 0 0
M  V30 28 C -2.59808 -1.5 0 0
M  V30 29 O -0.866025 -1.5 0 0
M  V30 30 C -0.866025 0.5 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 C 5.31198e-16 2 0 0
M  V30 33 C 0.866025 1.5 0 0
M  V30 34 C 0.866025 0.5 0 0
M  V30 35 O 0 -0 0 0
M  V30 36 C 1.73205 3.15544e-30 0 0
M  V30 37 O 2.59808 0.5 0 0
M  V30 38 O 1.73205 2 0 0
M  V30 39 O 2.57315e-15 3 0 0
M  V30 40 O -1.73205 2 0 0
M  V30 41 O -2.59808 1.5 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 23
M  V30 4 1 2 3
M  V30 5 2 3 4
M  V30 6 1 3 20
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 5 19
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 18
M  V30 16 1 10 11
M  V30 17 1 10 17
M  V30 18 1 11 12
M  V30 19 1 11 16
M  V30 20 1 12 13
M  V30 21 1 12 14
M  V30 22 1 14 15
M  V30 23 1 20 21
M  V30 24 1 21 28
M  V30 25 2 21 22
M  V30 26 1 22 23
M  V30 27 1 22 25
M  V30 28 2 23 24
M  V30 29 2 25 26
M  V30 30 1 25 41
M  V30 31 1 26 27
M  V30 32 1 26 30
M  V30 33 2 27 28
M  V30 34 1 27 29
M  V30 35 1 30 35
M  V30 36 1 30 31
M  V30 37 1 31 32
M  V30 38 1 31 40
M  V30 39 1 32 33
M  V30 40 1 32 39
M  V30 41 1 33 34
M  V30 42 1 33 38
M  V30 43 1 34 35
M  V30 44 1 34 36
M  V30 45 1 36 37
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
知母	rhizome of Common Amarrhe	Rhizoma Anemarrhee

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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