CAS号:29883-15-6-苦杏仁苷 - Amygdalin-科华智慧

1. 主信息

英文名:	Amygdalin
中文名:	苦杏仁苷
CAS编号:	29883-15-6
化学分子式：	C₂₀H₂₇NO₁₁
化学分子量：	457.4 g/mol
SMILES：	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
来源：	枇杷刺五加桃杏郁李
结构类型：	氰苷类
其它名称或标识：	Amygdalin Amygdaloside Laetrile Mandelonitrile beta Gentiobioside Mandelonitrile-beta-Gentiobioside

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%	80	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 61 0 1 0 0 0 0 0999 V2000 0.8876 -1.1315 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -0.2861 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -0.0760 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -4.2402 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -0.5876 0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -5.1531 0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 2.6664 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -3.2253 -0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 3.7776 -0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6704 2.1220 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0054 -2.0570 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 1.8149 1.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -1.9598 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0838 -3.4149 0.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4743 -3.8894 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9367 1.9220 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5528 -2.8953 0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2983 2.5413 0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8600 0.4728 0.2612 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4391 1.6221 -0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2165 0.1980 0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1784 -1.4653 -0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4776 -1.4272 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 -0.7633 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 0.7669 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1722 1.5263 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 1.3513 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 2.5813 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 1.1530 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 3.2825 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 1.8543 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 2.9191 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 -1.8565 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -3.5268 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -4.0605 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 1.9785 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -2.9724 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 2.7817 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 0.4326 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5143 1.6294 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 0.1671 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -1.3562 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -1.4672 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -2.0380 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 -0.4722 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -0.8222 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -4.1424 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -5.7571 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 3.5894 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -2.5674 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 4.1387 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 2.1133 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 0.8183 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 -2.3027 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 2.8744 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 0.3359 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 4.1120 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 1.5734 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 3.4657 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 15 1 0 0 0 0 6 48 1 0 0 0 0 7 16 1 0 0 0 0 7 49 1 0 0 0 0 8 17 1 0 0 0 0 8 50 1 0 0 0 0 9 18 1 0 0 0 0 9 51 1 0 0 0 0 10 20 1 0 0 0 0 10 52 1 0 0 0 0 11 24 1 0 0 0 0 11 54 1 0 0 0 0 12 27 3 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 14 15 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 18 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

4.2 InChl

InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

4.3 InChlKey

XUCIJNAGGSZNQT-JHSLDZJXSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 8.88178e-16 0 0
M  V30 2 C 7.79423 -0.5 0 0
M  V30 3 C 6.9282 8.88178e-16 0 0
M  V30 4 C 6.9282 1 0 0
M  V30 5 C 7.79423 1.5 0 0
M  V30 6 C 8.66025 1 0 0
M  V30 7 C 6.06218 1.5 0 0
M  V30 8 C 6.06218 2.5 0 0
M  V30 9 N 6.06218 3.5 0 0
M  V30 10 O 5.19615 1 0 0
M  V30 11 C 4.33013 1.5 0 0
M  V30 12 C 4.33013 2.5 0 0
M  V30 13 C 3.4641 3 0 0
M  V30 14 C 2.59808 2.5 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 O 3.4641 1 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 O 0.866025 1.5 0 0
M  V30 19 C 1.11022e-16 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 1.11022e-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 1.73205 3 0 0
M  V30 31 O 3.4641 4 0 0
M  V30 32 O 5.19615 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 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 8
M  V30 9 1 7 10
M  V30 10 3 8 9
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 32
M  V30 16 1 13 14
M  V30 17 1 13 31
M  V30 18 1 14 15
M  V30 19 1 14 30
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
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