CAS号:24512-62-7-山栀子苷B - CID 24721095-科华智慧

1. 主信息

英文名:	CID 24721095
中文名:	山栀子苷B
CAS编号:	24512-62-7
化学分子式：	C₁₇H₂₄O₁₁
化学分子量：	404.4 g/mol
SMILES：	COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	gardenoside gardenoside, 1S(1alpha,4alplha,7beta,7alpha)

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	896	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2240	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 -0.5915 -0.8601 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -0.0654 -1.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -1.4747 -1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 0.5770 -0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -3.8122 -1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 -2.6896 1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 -1.3377 1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8037 0.3929 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 2.7829 1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 2.4901 -2.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 3.4462 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -1.2191 0.4342 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9297 -1.8297 -0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3537 0.1482 0.9147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4290 -1.0738 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1487 -1.1601 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 -0.0872 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 1.2749 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 -0.7768 0.1292 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9916 -3.3495 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -1.2988 1.1329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3352 -1.1054 0.6189 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5508 0.3192 0.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4326 0.7260 -0.8546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0066 1.1086 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 2.6271 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 2.1831 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 4.0636 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -1.8445 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 0.3172 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -2.0292 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -1.4696 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 0.5561 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -1.4023 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -3.8075 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -3.6769 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.8066 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -1.8400 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 1.0125 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 0.1024 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 1.8851 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -1.9042 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 2.3655 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 2.8538 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -4.7810 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -3.1455 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 -0.7101 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 -0.2086 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 3.4226 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 4.2486 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 4.8491 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 4.0592 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 19 1 0 0 0 0 4 24 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 23 1 0 0 0 0 8 48 1 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 10 27 1 0 0 0 0 10 49 1 0 0 0 0 11 26 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 21 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 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 43 1 0 0 0 0 27 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 (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

4.2 InChl

InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17+/m0/s1

4.3 InChlKey

XJMPAUZQVRGFRE-ZYEJEXACSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C2C1C=CC2(CO)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]1C=C[C@]2(CO)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 -3.10862e-15 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 -3.55271e-15 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 O 1.73205 -3.21965e-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 1.85493 -2.78716 0 0
M  V30 15 O 1.64702 -3.76531 0 0
M  V30 16 O 2.59808 -3.4563 0 0
M  V30 17 O 0.866025 -1.5 0 0
M  V30 18 C -7.21645e-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 -1.11022e-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 2 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 13 16
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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