CAS号:81202-36-0-南酸枣苷 - Choerospondin-科华智慧

1. 主信息

英文名:	Choerospondin
中文名:	南酸枣苷
CAS编号:	81202-36-0
化学分子式：	C₂₁H₂₂O₁₀
化学分子量：	434.4 g/mol
SMILES：	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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 53 56 0 1 0 0 0 0 0999 V2000 -4.0150 0.4686 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 -1.6688 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7690 -1.0468 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2291 1.7462 -0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3818 -2.6793 -0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 3.1403 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -0.9694 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 2.9642 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 2.2284 -0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -2.4419 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4851 -0.5418 -0.6335 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3527 0.8728 -0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3972 -1.4624 -0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9150 1.3795 -0.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0155 -0.8174 -0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7313 2.7420 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 0.0580 0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7776 -1.2524 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -0.4032 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 1.3810 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -1.0293 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 -1.0539 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -0.6036 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -0.6284 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 1.7918 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 0.6898 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -0.6308 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 0.9610 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -1.6834 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 -1.4149 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1916 -0.0958 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4586 -0.5353 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 0.8763 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 -1.7261 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 1.4740 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 -0.7275 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 2.6988 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 3.5033 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4360 -0.4345 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9559 1.7545 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -3.2352 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 0.1799 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 2.1632 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.3087 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -1.1832 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 -1.2437 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 2.4529 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.4323 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -0.4931 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -2.7103 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2608 0.0977 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 2.1943 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 -3.2838 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 47 1 0 0 0 0 7 17 1 0 0 0 0 7 27 1 0 0 0 0 8 25 2 0 0 0 0 9 28 1 0 0 0 0 9 52 1 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 31 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1

4.3 InChlKey

KSDSYIXRWHRPMN-SFTVRKLSSA-N

4.4 Canonical SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -4.96825e-15 0 0
M  V30 2 C 4.33013 0.5 0 0
M  V30 3 O 4.33013 1.5 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 5.19615 3 0 0
M  V30 6 C 6.06218 3.5 0 0
M  V30 7 C 6.9282 3 0 0
M  V30 8 C 6.9282 2 0 0
M  V30 9 C 6.06218 1.5 0 0
M  V30 10 C 6.06218 0.5 0 0
M  V30 11 O 6.9282 -4.21885e-15 0 0
M  V30 12 O 7.79423 1.5 0 0
M  V30 13 O 6.06218 4.5 0 0
M  V30 14 C 3.4641 -3.60822e-15 0 0
M  V30 15 C 3.4641 -1 0 0
M  V30 16 C 2.59808 -1.5 0 0
M  V30 17 C 1.73205 -1 0 0
M  V30 18 C 1.73205 -2.58127e-15 0 0
M  V30 19 C 2.59808 0.5 0 0
M  V30 20 O 0.866025 -1.5 0 0
M  V30 21 C -2.77022e-16 -1 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -1.73205 -1 0 0
M  V30 24 C -1.73205 6.93889e-16 0 0
M  V30 25 C -0.866025 0.5 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 O -1.73205 2 0 0
M  V30 29 O -2.59808 0.5 0 0
M  V30 30 O -2.59808 -1.5 0 0
M  V30 31 O -0.866025 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 14
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 12
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 14 19
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 17 20
M  V30 22 2 18 19
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 24
M  V30 29 1 23 30
M  V30 30 1 24 25
M  V30 31 1 24 29
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
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
甘草	Root of Ural Licorice	Radix Glycyrrhizae
广枣	fruit of Axillary choerospondias	Fructus Choerospondiatis

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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