CAS号:27530-67-2-鸡矢藤次苷甲酯 - Scandoside methyl ester-科华智慧

1. 主信息

英文名:	Scandoside methyl ester
中文名:	鸡矢藤次苷甲酯
CAS编号:	27530-67-2
化学分子式：	C₁₇H₂₄O₁₁
化学分子量：	404.4 g/mol
SMILES：	COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	-
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	5mg	HPLC≥95%	1440	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 52 54 0 1 0 0 0 0 0999 V2000 0.8784 0.4519 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 1.8205 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 -0.6427 -0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 -1.9966 -0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 2.6438 1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 1.8195 1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 0.2497 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -2.4916 3.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 0.6892 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -2.4360 -2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 2.2388 -1.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -0.4261 1.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7928 -0.3090 0.3712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3495 0.4616 0.3118 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8678 -1.4675 -0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1083 -1.8990 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 -2.4605 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 1.0396 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 0.6269 0.1745 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1015 1.3292 0.9658 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3942 1.4220 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7585 0.0717 -0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5558 -0.5356 -1.1886 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0485 -2.5916 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 1.9758 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -1.9355 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 1.4102 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6374 0.9411 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -0.1568 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 -0.4668 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 0.0467 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -1.1864 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 -3.4995 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 1.2589 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 0.8105 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 2.1992 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 -0.6042 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 0.0872 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -3.6547 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -2.1556 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 2.9891 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -2.3269 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 -1.9282 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -2.6228 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 2.5520 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 1.8570 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 0.8432 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 -2.9531 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 -2.4336 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8064 0.6900 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2735 0.3037 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 1.9873 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 24 1 0 0 0 0 8 48 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 33 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

4.2 InChl

InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1

4.3 InChlKey

WSGPLSDARZNMCW-LPGRTNKPSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 -0.5 0 0
M  V30 2 O -5.19615 4.44089e-16 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 O -4.33013 -1.5 0 0
M  V30 5 C -3.4641 2.22045e-15 0 0
M  V30 6 C -2.59808 -0.5 0 0
M  V30 7 O -1.73205 2.22045e-15 0 0
M  V30 8 C -1.73205 1 0 0
M  V30 9 C -2.59808 1.5 0 0
M  V30 10 C -3.4641 1 0 0
M  V30 11 C -4.20725 1.66913 0 0
M  V30 12 C -3.80051 2.58268 0 0
M  V30 13 C -2.80599 2.47815 0 0
M  V30 14 C -2.13686 3.22129 0 0
M  V30 15 O -2.44587 4.17235 0 0
M  V30 16 O -5.18539 1.46122 0 0
M  V30 17 O -0.866025 1.5 0 0
M  V30 18 C 7.77156e-16 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 1.73205 -9.99201e-16 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 O -0 -0 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 O 8.88178e-16 -2 0 0
M  V30 26 O 2.59808 -0.5 0 0
M  V30 27 O 2.59808 1.5 0 0
M  V30 28 O 0.866025 2.5 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 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 17
M  V30 11 1 9 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 16
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 17 18
M  V30 20 1 18 23
M  V30 21 1 18 19
M  V30 22 1 19 20
M  V30 23 1 19 28
M  V30 24 1 20 21
M  V30 25 1 20 27
M  V30 26 1 21 22
M  V30 27 1 21 26
M  V30 28 1 22 23
M  V30 29 1 22 24
M  V30 30 1 24 25
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

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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