CAS号:21082-33-7-苔黑酚葡萄糖苷 - (3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol-科华智慧

1. 主信息

英文名:	(3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
中文名:	苔黑酚葡萄糖苷
CAS编号:	21082-33-7
化学分子式：	C₁₃H₁₈O₇
化学分子量：	286.28 g/mol
SMILES：	CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
来源：	麦冬仙茅尼泊尔酸模
结构类型：	简单酚类化合物
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	20mg	HPLC≥98%	150	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 38 39 0 1 0 0 0 0 0999 V2000 1.1874 -0.6229 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 0.9903 0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 2.2078 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -0.5869 -0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 2.7841 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -3.3343 0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -2.5513 -1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 1.2404 -0.5135 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4677 -0.1051 0.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6868 1.6814 0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3312 -1.1289 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6569 0.5521 0.0811 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7251 -2.4441 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 0.4828 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 1.2381 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -0.7905 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 0.7202 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -1.3084 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 -0.5531 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3321 1.5285 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 1.2003 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 0.0274 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 2.0337 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -1.3470 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 0.3523 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -2.2914 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -2.9037 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 2.2792 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -0.7209 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 2.4933 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -4.1621 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 2.2292 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -1.4254 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -0.9570 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0550 1.3068 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 2.6010 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 1.3128 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -2.7490 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13?/m1/s1

4.3 InChlKey

YTXIGTCAQNODGD-HENWMNBSSA-N

4.4 Canonical SMILES

CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O

4.5 lsomeric SMILES

CC1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -3.9968e-15 0 0
M  V30 2 C 4.33013 -0.5 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 C 3.4641 -1.55431e-15 0 0
M  V30 8 O 1.73205 -8.88178e-16 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C -1.11022e-16 -2 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C -0.866025 -0.5 0 0
M  V30 14 O 0 -0 0 0
M  V30 15 C -1.73205 2.22045e-16 0 0
M  V30 16 O -1.73205 1 0 0
M  V30 17 O -1.73205 -2 0 0
M  V30 18 O -6.66134e-16 -3 0 0
M  V30 19 O 1.73205 -2 0 0
M  V30 20 O 3.4641 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 20
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 8
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 19
M  V30 15 1 11 12
M  V30 16 1 11 18
M  V30 17 1 12 13
M  V30 18 1 12 17
M  V30 19 1 13 14
M  V30 20 1 13 15
M  V30 21 1 15 16
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
大叶仙茅	Largeleaf Curculigo	Curculigo capitulata [Syn. Leucojum capitulata]
苘麻子	Chingma Abutilon Seed	Semen Abutili
山慈菇	Appendiculate Cremastra Pseudobulb or Common Pleio	Pseudobulbus Cremastrae seu Pleiones
仙茅	rhizome of Common Curculigo	Rhizoma Curculiginis
香橼	Citri Fructus	-

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