CAS号:51938-32-0-夏佛塔苷 - Schaftoside-科华智慧

1. 主信息

英文名:	Schaftoside
中文名:	夏佛塔苷
CAS编号:	51938-32-0
化学分子式：	C₂₆H₂₈O₁₄
化学分子量：	564.5 g/mol
SMILES：	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
来源：	半夏枸骨天南星白背叶广东金钱草
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	schaftoside

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%	1080	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 4.2026 0.2986 -1.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -1.8672 -1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 0.4181 2.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -1.2320 2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6912 -0.3652 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -2.4969 2.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -3.7396 1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 0.4504 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -1.6880 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 -2.4283 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 3.0270 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 0.9041 -3.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 4.1112 0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2813 0.6812 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 0.7291 0.2292 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2499 -0.1456 1.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7790 -0.2056 1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2764 -0.5298 -0.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6250 0.3932 -1.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5461 -1.9338 -0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1822 0.6773 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -2.2700 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1460 -0.6018 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -3.5353 0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5386 -0.5456 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 -3.4461 -0.8658 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4365 1.8495 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.5683 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -3.0892 -1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 0.0183 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 1.7888 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 3.0072 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 1.5957 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 2.8269 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 1.3564 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 1.3982 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 1.0865 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 1.1717 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3094 0.8599 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 0.9025 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 1.7609 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -1.1763 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 0.7342 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 -1.5801 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 1.4392 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -2.7354 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 -1.4755 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -4.4099 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -4.3888 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -3.8842 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -2.9304 -2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -0.9996 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 0.0986 -2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 0.3196 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2138 -1.2522 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 0.5652 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -2.7611 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -2.9871 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -1.4785 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -2.3966 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 3.7637 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 3.7072 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 0.8266 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 1.6051 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 1.0481 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 1.2055 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8754 0.6505 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6333 0.5111 0.6158 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 20 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 24 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 8 33 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 27 1 0 0 0 0 11 61 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 21 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 30 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 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 2 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 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 62 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)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(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)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/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

MMDUKUSNQNWVET-VYUBKLCTSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)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 5.19615 -3 0 0
M  V30 2 C 4.33013 -3.5 0 0
M  V30 3 C 3.4641 -3 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 4.33013 -1.5 0 0
M  V30 6 O 5.19615 -2 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 C 3.4641 2.88658e-15 0 0
M  V30 9 C 3.4641 1 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 C 5.19615 1 0 0
M  V30 12 C 5.19615 5.32907e-15 0 0
M  V30 13 O 6.06218 -0.5 0 0
M  V30 14 C 6.06218 1.5 0 0
M  V30 15 C 6.06218 2.5 0 0
M  V30 16 C 6.9282 3 0 0
M  V30 17 C 7.79423 2.5 0 0
M  V30 18 C 7.79423 1.5 0 0
M  V30 19 O 6.9282 1 0 0
M  V30 20 C 8.66025 1 0 0
M  V30 21 O 9.52628 1.5 0 0
M  V30 22 O 8.66025 3 0 0
M  V30 23 O 6.9282 4 0 0
M  V30 24 O 5.19615 3 0 0
M  V30 25 O 4.33013 2.5 0 0
M  V30 26 C 2.59808 1.5 0 0
M  V30 27 O 2.59808 2.5 0 0
M  V30 28 C 1.73205 1 0 0
M  V30 29 C 1.73205 1.66533e-15 0 0
M  V30 30 O 2.59808 -0.5 0 0
M  V30 31 C 0.866025 -0.5 0 0
M  V30 32 C 0.866025 -1.5 0 0
M  V30 33 C 2.77556e-15 -2 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 C -0.866025 -0.5 0 0
M  V30 36 C -0 -0 0 0
M  V30 37 O -1.73205 -2 0 0
M  V30 38 O 2.59808 -1.5 0 0
M  V30 39 O 2.59808 -3.5 0 0
M  V30 40 O 4.33013 -4.5 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 30
M  V30 14 1 8 9
M  V30 15 2 9 10
M  V30 16 1 9 26
M  V30 17 1 10 11
M  V30 18 1 10 25
M  V30 19 2 11 12
M  V30 20 1 11 14
M  V30 21 1 12 13
M  V30 22 1 14 19
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 15 24
M  V30 26 1 16 17
M  V30 27 1 16 23
M  V30 28 1 17 18
M  V30 29 1 17 22
M  V30 30 1 18 19
M  V30 31 1 18 20
M  V30 32 1 20 21
M  V30 33 2 26 27
M  V30 34 1 26 28
M  V30 35 2 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
M  V30 38 1 31 36
M  V30 39 2 31 32
M  V30 40 1 32 33
M  V30 41 2 33 34
M  V30 42 1 34 35
M  V30 43 1 34 37
M  V30 44 2 35 36
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