CAS号:59282-56-3-莲花掌苷 - Lindleyin-科华智慧

1. 主信息

英文名:	Lindleyin
中文名:	莲花掌苷
CAS编号:	59282-56-3
化学分子式：	C₂₃H₂₆O₁₁
化学分子量：	478.4 g/mol
SMILES：	CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	isolindleyin lindleyin

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%	2400	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 60 62 0 1 0 0 0 0 0999 V2000 2.7242 -0.4130 -0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 1.4343 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 -1.1649 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -2.6912 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -3.2715 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 2.0662 -0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 4.1189 -1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 1.0427 1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 5.3231 -0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1766 -2.2561 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 3.1761 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 0.4342 0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4128 -0.9482 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4653 0.6320 0.2685 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4954 -2.0443 -0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0233 -1.6986 0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9688 1.9573 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -2.5528 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -2.5584 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -2.4066 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 3.2021 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 -2.2716 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -2.4179 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -2.2661 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -2.1215 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 3.1945 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -3.4722 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 4.2711 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 2.1118 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6077 -3.3393 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 2.1058 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 4.2653 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 3.1826 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3920 -4.6238 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 0.5520 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.9885 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 0.6189 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -2.2168 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.7122 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 1.9818 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 2.7988 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 1.3474 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7251 -1.1522 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -3.1398 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.6890 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -2.4011 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -2.4284 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 -2.1543 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -1.5932 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -1.4754 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -3.9951 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 -4.1016 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 5.1183 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 1.2586 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 -5.2773 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4613 -4.4084 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 -5.1162 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 0.3988 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 5.9768 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 2.3488 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 21 2 0 0 0 0 8 31 1 0 0 0 0 8 58 1 0 0 0 0 9 32 1 0 0 0 0 9 59 1 0 0 0 0 10 30 2 0 0 0 0 11 33 1 0 0 0 0 11 60 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1

4.3 InChlKey

BJYRNIFAMMOVGW-OXUVVOBNSA-N

4.4 Canonical SMILES

CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O

4.5 lsomeric SMILES

CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)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 34 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.1244 -3 0 0
M  V30 2 C 12.1244 -2 0 0
M  V30 3 O 12.9904 -1.5 0 0
M  V30 4 C 11.2583 -1.5 0 0
M  V30 5 C 10.3923 -2 0 0
M  V30 6 C 9.52628 -1.5 0 0
M  V30 7 C 8.66025 -2 0 0
M  V30 8 C 7.79423 -1.5 0 0
M  V30 9 C 7.79423 -0.5 0 0
M  V30 10 C 8.66025 -1.27676e-15 0 0
M  V30 11 C 9.52628 -0.5 0 0
M  V30 12 O 6.9282 -6.66134e-16 0 0
M  V30 13 C 6.06218 -0.5 0 0
M  V30 14 C 6.06218 -1.5 0 0
M  V30 15 C 5.19615 -2 0 0
M  V30 16 C 4.33013 -1.5 0 0
M  V30 17 C 4.33013 -0.5 0 0
M  V30 18 O 5.19615 1.05471e-15 0 0
M  V30 19 C 3.4641 9.99201e-16 0 0
M  V30 20 O 2.59808 -0.5 0 0
M  V30 21 C 1.73205 5.55112e-17 0 0
M  V30 22 O 1.73205 1 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 3.12243e-15 -2 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -0.866025 -0.5 0 0
M  V30 28 C -0 -0 0 0
M  V30 29 O -1.73205 -2.94209e-15 0 0
M  V30 30 O -1.73205 -2 0 0
M  V30 31 O 2.01911e-15 -3 0 0
M  V30 32 O 3.4641 -2 0 0
M  V30 33 O 5.19615 -3 0 0
M  V30 34 O 6.9282 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 9 12
M  V30 12 2 10 11
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 34
M  V30 18 1 15 16
M  V30 19 1 15 33
M  V30 20 1 16 17
M  V30 21 1 16 32
M  V30 22 1 17 18
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 21 23
M  V30 28 1 23 28
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 2 25 26
M  V30 32 1 25 31
M  V30 33 1 26 27
M  V30 34 1 26 30
M  V30 35 2 27 28
M  V30 36 1 27 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
三白草	Chinese Lizardtail Rhizome or Herb	Rhizoma seu Herba Saururi
唐古特大黄	Tangut Rhubarb	Rheum tanguticum
乌药	Combined Spicebush Root	Radix Linderae

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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