CAS号:58274-56-9-葛花苷 - Kakkalide-科华智慧

1. 主信息

英文名:	Kakkalide
中文名:	葛花苷
CAS编号:	58274-56-9
化学分子式：	C₂₈H₃₂O₁₅
化学分子量：	608.5 g/mol
SMILES：	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	kakkalide

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	10mg	HPLC≥98%	1920	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 75 79 0 1 0 0 0 0 0999 V2000 3.4734 0.2498 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -2.0932 -0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -4.3701 -0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2673 -2.1166 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 0.4399 0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 2.5359 -0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 2.5639 -1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -1.5308 0.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 -3.5391 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 -6.2321 0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 3.3864 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.0796 -2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 3.0988 2.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 2.2452 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5217 0.5531 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -0.9871 -0.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5893 -0.9079 0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3174 0.2732 -0.6222 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4994 1.5590 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0507 1.3393 -0.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3619 -2.0860 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -3.1008 0.3684 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2279 -2.7298 0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1581 -3.8308 0.6794 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7280 -5.1987 0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7616 -5.4165 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 2.3914 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.8192 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 1.8102 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 1.6582 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 2.6675 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 2.0854 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 1.9107 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 1.2975 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 0.9415 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 2.5090 2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 1.1027 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 -0.1782 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 2.1988 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3454 -0.3630 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6345 2.0141 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1783 0.7333 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0104 -0.7828 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -1.1903 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 -0.8074 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5603 0.0598 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 1.9444 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.1538 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -1.8789 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -3.0631 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 -3.1298 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -2.5161 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -3.8364 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -5.2697 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -6.3634 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -5.4935 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -2.2221 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 0.6486 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 2.2419 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -1.6876 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 -3.5405 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -7.0812 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.4821 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.4950 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 2.9656 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 3.1070 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 1.7743 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 1.9971 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -1.0456 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 3.2048 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -1.3843 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2785 2.8719 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8176 -1.2017 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6225 -1.4202 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0976 -0.7404 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 57 1 0 0 0 0 5 18 1 0 0 0 0 5 58 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 19 1 0 0 0 0 7 59 1 0 0 0 0 8 23 1 0 0 0 0 8 60 1 0 0 0 0 9 24 1 0 0 0 0 9 61 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 28 1 0 0 0 0 11 36 1 0 0 0 0 12 30 1 0 0 0 0 12 35 1 0 0 0 0 13 31 1 0 0 0 0 13 65 1 0 0 0 0 14 33 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 64 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3/t14-,17-,20+,21-,23+,24-,25-,27+,28-/m1/s1

4.3 InChlKey

QTVAYNGFFDZGDR-CIJVEFAYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)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 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.1244 -7 0 0
M  V30 2 O 12.1244 -6 0 0
M  V30 3 C 11.2583 -5.5 0 0
M  V30 4 C 10.3923 -6 0 0
M  V30 5 C 9.52628 -5.5 0 0
M  V30 6 C 9.52628 -4.5 0 0
M  V30 7 C 10.3923 -4 0 0
M  V30 8 C 11.2583 -4.5 0 0
M  V30 9 C 8.66025 -4 0 0
M  V30 10 C 7.79423 -4.5 0 0
M  V30 11 O 6.9282 -4 0 0
M  V30 12 C 6.9282 -3 0 0
M  V30 13 C 6.06218 -2.5 0 0
M  V30 14 C 6.06218 -1.5 0 0
M  V30 15 C 6.9282 -1 0 0
M  V30 16 C 7.79423 -1.5 0 0
M  V30 17 C 7.79423 -2.5 0 0
M  V30 18 C 8.66025 -3 0 0
M  V30 19 O 9.52628 -2.5 0 0
M  V30 20 O 8.66025 -1 0 0
M  V30 21 O 6.9282 2.07612e-14 0 0
M  V30 22 C 6.06218 0.5 0 0
M  V30 23 O 5.19615 -1 0 0
M  V30 24 C 4.33013 -1.5 0 0
M  V30 25 C 4.33013 -2.5 0 0
M  V30 26 C 3.4641 -3 0 0
M  V30 27 C 2.59808 -2.5 0 0
M  V30 28 C 2.59808 -1.5 0 0
M  V30 29 O 3.4641 -1 0 0
M  V30 30 C 1.73205 -1 0 0
M  V30 31 O 0.866025 -1.5 0 0
M  V30 32 C 3.2162e-15 -1 0 0
M  V30 33 C -0.866025 -1.5 0 0
M  V30 34 C -1.73205 -1 0 0
M  V30 35 C -1.73205 -7.41074e-15 0 0
M  V30 36 C -0.866025 0.5 0 0
M  V30 37 O 0 0 0 0
M  V30 38 O -2.59808 0.5 0 0
M  V30 39 O -2.59808 -1.5 0 0
M  V30 40 O -0.866025 -2.5 0 0
M  V30 41 O 1.73205 -3 0 0
M  V30 42 O 3.4641 -4 0 0
M  V30 43 O 5.19615 -3 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 18
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 17
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 23
M  V30 19 1 15 16
M  V30 20 1 15 21
M  V30 21 2 16 17
M  V30 22 1 16 20
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 21 22
M  V30 26 1 23 24
M  V30 27 1 24 29
M  V30 28 1 24 25
M  V30 29 1 25 26
M  V30 30 1 25 43
M  V30 31 1 26 27
M  V30 32 1 26 42
M  V30 33 1 27 28
M  V30 34 1 27 41
M  V30 35 1 28 29
M  V30 36 1 28 30
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 1 32 37
M  V30 40 1 32 33
M  V30 41 1 33 34
M  V30 42 1 33 40
M  V30 43 1 34 35
M  V30 44 1 34 39
M  V30 45 1 35 36
M  V30 46 1 35 38
M  V30 47 1 36 37
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
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae

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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