CAS号:530-14-3-云杉苷 - Picein-科华智慧

1. 主信息

英文名:	Picein
中文名:	云杉苷
CAS编号:	530-14-3
化学分子式：	C₁₄H₁₈O₇
化学分子量：	298.29 g/mol
SMILES：	CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
来源：	-
结构类型：	简单酚类化合物
其它名称或标识：	beta-glucopyrane-4-oxyacetophenone picein

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%	1408	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 39 40 0 1 0 0 0 0 0999 V2000 1.2687 0.5505 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -1.1514 -0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -1.5406 -0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 1.6080 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -2.7369 0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 3.2241 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 0.4786 1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -0.6323 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6651 0.8277 -0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6116 -1.4644 -0.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2788 1.3734 0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2837 -0.7807 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0802 2.7910 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -1.0773 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 -0.7324 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -0.9544 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 -0.2601 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4822 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -0.1351 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 0.3568 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 0.7380 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -0.7109 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 0.9059 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 -1.6546 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.3916 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.7644 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 2.8280 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 3.4887 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.5941 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 1.5506 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -2.5895 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 2.5927 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -0.8278 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.2369 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 -0.0012 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -0.3974 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 -0.1323 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 1.5575 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8184 1.0818 -0.5977 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 8 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 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 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone

4.2 InChl

InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

4.3 InChlKey

GOZCEKPKECLKNO-RKQHYHRCSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 3 0 0
M  V30 2 C -5.19615 2 0 0
M  V30 3 O -6.06218 1.5 0 0
M  V30 4 C -4.33013 1.5 0 0
M  V30 5 C -3.4641 2 0 0
M  V30 6 C -2.59808 1.5 0 0
M  V30 7 C -2.59808 0.5 0 0
M  V30 8 C -3.4641 4.27436e-15 0 0
M  V30 9 C -4.33013 0.5 0 0
M  V30 10 O -1.73205 2.58127e-15 0 0
M  V30 11 C -0.866025 0.5 0 0
M  V30 12 C -0.866025 1.5 0 0
M  V30 13 C 2.3304e-15 2 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 0.866025 0.5 0 0
M  V30 16 O 0 -0 0 0
M  V30 17 C 1.73205 -1.249e-15 0 0
M  V30 18 O 2.59808 0.5 0 0
M  V30 19 O 1.73205 2 0 0
M  V30 20 O 3.93969e-15 3 0 0
M  V30 21 O -1.73205 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 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 7 10
M  V30 10 2 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 21
M  V30 16 1 13 14
M  V30 17 1 13 20
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
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
胡黄连	Picrorhizae Rhizoma	-
麻黄	Ephedra	Herba Ephedrae
三七	Sanchi	Radix Notoginseng
西藏胡黄连	Figwortflower Picrorhiza	Picrorhiza scrophulariiflora

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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