CAS号:87592-77-6-- - Smyrindioloside-科华智慧

1. 主信息

英文名:	Smyrindioloside
中文名:	-
CAS编号:	87592-77-6
化学分子式：	C₂₀H₂₄O₁₀
化学分子量：	424.4 g/mol
SMILES：	CC(C)(C1C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	羌活
结构类型：	香豆素类
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	5mg	HPLC≥98%	2800	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 54 57 0 1 0 0 0 0 0999 V2000 1.4535 0.2840 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 0.5454 -0.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 1.0912 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 -1.8013 2.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -3.1558 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 0.2420 2.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 -1.2236 -0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 0.3590 -2.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -0.7137 -1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3896 -1.5623 -1.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 1.6687 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 1.8244 0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8650 0.0803 0.6105 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1175 -1.4161 0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6090 -1.7420 0.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1284 1.3254 1.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2542 -1.0913 -0.5085 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8889 0.3928 -0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3549 0.8165 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 2.4457 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 2.1220 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 0.6867 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 1.0366 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 0.4418 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 0.1745 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -0.0686 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -0.1950 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 -0.4833 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 -0.9714 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5307 -1.1125 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 2.8774 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 0.5952 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -1.9959 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -1.4379 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 2.1294 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -1.6373 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 0.9438 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 2.6064 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 3.4470 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 1.9411 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.3748 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 2.5484 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 2.9840 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 1.0070 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 2.0807 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 0.5382 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -1.3017 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 0.0690 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -3.3284 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -0.5109 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 -0.7507 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -0.4360 -3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -0.3896 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7492 -1.2816 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 5 15 1 0 0 0 0 5 49 1 0 0 0 0 6 16 1 0 0 0 0 6 50 1 0 0 0 0 7 17 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 52 1 0 0 0 0 9 27 1 0 0 0 0 9 30 1 0 0 0 0 10 30 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15-,16+,17-,18+,19+/m1/s1

4.3 InChlKey

KLPNFWKZLQAVTH-LDCXIIFCSA-N

4.4 Canonical SMILES

CC(C)(C1C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

CC(C)([C@@H]1[C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)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 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.732051 -1 0 0
M  V30 2 C 1.73205 -1 0 0
M  V30 3 C 1.73205 -2 0 0
M  V30 4 C 2.73205 -1 0 0
M  V30 5 C 3.31984 -1.80902 0 0
M  V30 6 C 4.27089 -1.5 0 0
M  V30 7 C 4.27089 -0.5 0 0
M  V30 8 O 3.31984 -0.190983 0 0
M  V30 9 C 5.13692 5.43296e-15 0 0
M  V30 10 C 6.00294 -0.5 0 0
M  V30 11 C 6.00294 -1.5 0 0
M  V30 12 C 5.13692 -2 0 0
M  V30 13 C 6.86897 -2 0 0
M  V30 14 C 7.73499 -1.5 0 0
M  V30 15 C 7.73499 -0.5 0 0
M  V30 16 O 8.60102 1.0873e-14 0 0
M  V30 17 O 6.86897 9.04118e-15 0 0
M  V30 18 O 3.01082 -2.76007 0 0
M  V30 19 O 1.73205 1.60982e-15 0 0
M  V30 20 C 0.866025 0.5 0 0
M  V30 21 C 0.866025 1.5 0 0
M  V30 22 C -3.38902e-16 2 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -0.866025 0.5 0 0
M  V30 25 O 0 0 0 0
M  V30 26 C -1.73205 -4.996e-16 0 0
M  V30 27 O -1.73205 -1 0 0
M  V30 28 O -1.73205 2 0 0
M  V30 29 O -1.39653e-15 3 0 0
M  V30 30 O 1.73205 2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 19
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 18
M  V30 9 1 6 12
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 7 9
M  V30 13 2 9 10
M  V30 14 1 10 17
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 13
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 15 17
M  V30 22 1 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 30
M  V30 27 1 22 23
M  V30 28 1 22 29
M  V30 29 1 23 24
M  V30 30 1 23 28
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
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
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii

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