CAS号:52012-29-0-异夏佛塔苷 - Isoschaftoside-科华智慧

1. 主信息

英文名:	Isoschaftoside
中文名:	异夏佛塔苷
CAS编号:	52012-29-0
化学分子式：	C₂₆H₂₈O₁₄
化学分子量：	564.5 g/mol
SMILES：	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O
来源：	广东金钱草广州相思子雪里见常春油麻藤线纹香茶菜
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	isoschaftoside

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%	1200	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 68 72 0 1 0 0 0 0 0999 V2000 -1.1125 1.9631 0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 0.6364 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 1.6651 -2.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 2.7348 -2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 4.4652 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 -2.0715 -1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -0.7192 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 -0.4668 -1.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 1.7091 0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 1.8802 -0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 3.3210 3.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -3.0105 0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -4.2550 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7810 -1.3808 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 1.7593 -0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0559 1.7068 -1.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9504 2.9414 -1.5849 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7480 3.1996 -0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8294 3.1965 0.9165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5237 0.4773 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 -0.6057 0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8420 -0.7510 -0.7723 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6301 -0.6588 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 -0.5291 -0.6177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9126 0.5175 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.7619 0.1422 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1462 -0.7426 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 3.3432 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 0.7871 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.8802 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -1.9162 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -3.1882 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -1.9175 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -3.1100 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -1.7772 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 -2.8249 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -0.5955 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8029 -2.6916 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 -0.4625 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 -1.5105 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 2.6093 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 0.8270 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 3.8175 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 2.4408 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 4.0192 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -1.4039 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -0.0592 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 -1.3765 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 0.8692 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 2.5156 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 4.2859 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2163 0.0010 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 1.7535 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 1.6801 -3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 3.5284 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 5.1485 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 -2.7011 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7510 -1.2852 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 1.5708 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 1.8489 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -4.0418 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 2.4806 3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -3.7905 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -3.7520 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 0.2306 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -3.5134 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 0.4591 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1388 -2.1999 -0.8017 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 21 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 54 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 22 1 0 0 0 0 6 57 1 0 0 0 0 7 27 1 0 0 0 0 7 33 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 62 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 28 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

4.3 InChlKey

OVMFOVNOXASTPA-VYUBKLCTSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 5 0 0
M  V30 2 C 4.33013 4.5 0 0
M  V30 3 C 4.33013 3.5 0 0
M  V30 4 C 3.4641 3 0 0
M  V30 5 C 2.59808 3.5 0 0
M  V30 6 O 2.59808 4.5 0 0
M  V30 7 C 1.73205 3 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C 1.69295e-15 2 0 0
M  V30 11 C 2.20635e-15 3 0 0
M  V30 12 C 0.866025 3.5 0 0
M  V30 13 O 0.866025 4.5 0 0
M  V30 14 C -0.866025 3.5 0 0
M  V30 15 O -0.866025 4.5 0 0
M  V30 16 C -1.73205 3 0 0
M  V30 17 C -1.73205 2 0 0
M  V30 18 O -0.866025 1.5 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -2.59808 0.5 0 0
M  V30 21 C -3.4641 1.9984e-15 0 0
M  V30 22 C -4.33013 0.5 0 0
M  V30 23 C -4.33013 1.5 0 0
M  V30 24 C -3.4641 2 0 0
M  V30 25 O -5.19615 2.55351e-15 0 0
M  V30 26 C 0.866025 0.5 0 0
M  V30 27 C 1.73205 -1.11022e-16 0 0
M  V30 28 C 1.73205 -1 0 0
M  V30 29 C 0.866025 -1.5 0 0
M  V30 30 C -1.38063e-17 -1 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 C -0.866025 -1.5 0 0
M  V30 33 O -1.73205 -1 0 0
M  V30 34 O 0.866025 -2.5 0 0
M  V30 35 O 2.59808 -1.5 0 0
M  V30 36 O 2.59808 0.5 0 0
M  V30 37 O 2.59808 1.5 0 0
M  V30 38 O 3.4641 2 0 0
M  V30 39 O 5.19615 3 0 0
M  V30 40 O 5.19615 5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 40
M  V30 5 1 3 4
M  V30 6 1 3 39
M  V30 7 1 4 5
M  V30 8 1 4 38
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 12
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 8 37
M  V30 15 2 9 10
M  V30 16 1 9 26
M  V30 17 1 10 18
M  V30 18 1 10 11
M  V30 19 2 11 12
M  V30 20 1 11 14
M  V30 21 1 12 13
M  V30 22 2 14 15
M  V30 23 1 14 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 1 17 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 22 23
M  V30 32 1 22 25
M  V30 33 2 23 24
M  V30 34 1 26 31
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 27 36
M  V30 38 1 28 29
M  V30 39 1 28 35
M  V30 40 1 29 30
M  V30 41 1 29 34
M  V30 42 1 30 31
M  V30 43 1 30 32
M  V30 44 1 32 33
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
地骨皮	root - bark of Chinese Wolfberry	Cortex Lycii Radicis
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
光果甘草	Licorice	Glycyrrhiza glabra
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
黄芩	root of Baikal skullcap	Radix Scutellariae
青风藤	Caulis Sinomenii	-
青蒿	Sweet Wormwood Herb	Herba Artemisiae Annuae
石菖蒲	Grassleaf Sweetflag Rhizome	Rhizoma Acori Talarinowii
天南星	Jackinthepulpit Tuber	Rhizoma Arisaematis

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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