CAS号:87075-18-1-异莲花掌苷 - Isolindleyin-科华智慧

1. 主信息

英文名:	Isolindleyin
中文名:	异莲花掌苷
CAS编号:	87075-18-1
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)CO)O)O)OC(=O)C3=CC(=C(C(=C3)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	5mg	HPLC≥98%	1840	点击购买	2-8℃	现货	-

回顶

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 4.2298 1.2635 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.8658 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 -2.6761 0.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 1.4787 -1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 -1.2445 1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 2.7037 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -2.7554 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -1.4035 2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -3.5745 -1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -2.6557 0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 3.3239 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -1.2665 0.7577 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9597 -0.7648 0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6574 -0.5848 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0027 0.7651 0.6938 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8477 0.9318 -0.2883 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4258 1.2884 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 1.8264 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -1.9846 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 2.7830 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 1.2236 -1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -2.1626 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 2.5346 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 3.1372 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 1.5779 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 2.9127 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -2.7927 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -1.6976 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 2.0375 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 -1.8625 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -2.9577 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -2.4926 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 2.3990 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0818 1.5549 1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -1.1238 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -1.1703 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 -0.9482 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 1.1802 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 1.3447 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8549 0.9560 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 0.9640 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -2.8328 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -0.8804 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 3.0150 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 3.2770 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 0.4784 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 3.8856 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 1.0984 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 3.9693 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 2.8439 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -3.1522 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -1.2141 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 0.9852 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 2.1336 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 1.6434 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 1.8998 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 0.5121 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -0.9889 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -3.8279 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -2.2672 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 19 2 0 0 0 0 8 30 1 0 0 0 0 8 58 1 0 0 0 0 9 31 1 0 0 0 0 9 59 1 0 0 0 0 10 32 1 0 0 0 0 10 60 1 0 0 0 0 11 33 2 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 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 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 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 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

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

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

4.3 InChlKey

KHUVRRVIZOSFTI-OXUVVOBNSA-N

4.4 Canonical SMILES

CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)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)CO)O)O)OC(=O)C3=CC(=C(C(=C3)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 0.866025 4.5 0 0
M  V30 2 C 0 5 0 0
M  V30 3 O 0 6 0 0
M  V30 4 C -0.866025 4.5 0 0
M  V30 5 C -0.866025 3.5 0 0
M  V30 6 C -1.73205 3 0 0
M  V30 7 C -1.73205 2 0 0
M  V30 8 C -2.59808 1.5 0 0
M  V30 9 C -3.4641 2 0 0
M  V30 10 C -3.4641 3 0 0
M  V30 11 C -2.59808 3.5 0 0
M  V30 12 O -4.33013 1.5 0 0
M  V30 13 C -4.33013 0.5 0 0
M  V30 14 C -3.4641 -1.11022e-15 0 0
M  V30 15 C -3.4641 -1 0 0
M  V30 16 C -4.33013 -1.5 0 0
M  V30 17 C -5.19615 -1 0 0
M  V30 18 O -5.19615 -1.33227e-15 0 0
M  V30 19 C -6.06218 -1.5 0 0
M  V30 20 O -6.06218 -2.5 0 0
M  V30 21 O -4.33013 -2.5 0 0
M  V30 22 O -2.59808 -1.5 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 C -1.73205 -7.77156e-16 0 0
M  V30 25 O -1.73205 -1 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 C -1.55431e-15 2 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 C 0.866025 0.5 0 0
M  V30 31 C -0 -0 0 0
M  V30 32 O 1.73205 1.66533e-15 0 0
M  V30 33 O 1.73205 2 0 0
M  V30 34 O -1.33227e-15 3 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 23
M  V30 18 1 15 16
M  V30 19 1 15 22
M  V30 20 1 16 17
M  V30 21 1 16 21
M  V30 22 1 17 18
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 24 26
M  V30 28 1 26 31
M  V30 29 2 26 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 28 34
M  V30 33 1 29 30
M  V30 34 1 29 33
M  V30 35 2 30 31
M  V30 36 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型