CAS号:40581-17-7-三色堇黄苷 - Violanthin-科华智慧

1. 主信息

英文名:	Violanthin
中文名:	三色堇黄苷
CAS编号:	40581-17-7
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	CC1C(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：	-
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	20mg	HPLC≥95%	3040	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 71 75 0 1 0 0 0 0 0999 V2000 4.1120 -1.0831 -0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 2.8838 -1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 1.5173 1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 1.6266 1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 0.2654 2.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 3.5634 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5967 -0.6188 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5108 5.3429 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -0.6771 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 2.1897 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -2.4896 0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 -2.2280 -2.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -3.9806 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2878 -2.0290 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 0.0617 -0.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1613 1.9289 -0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0821 0.2816 1.2579 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4869 2.5508 0.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6118 0.3404 1.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3109 3.8370 0.8456 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1987 -0.8282 0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6764 4.7823 -0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5249 -0.9501 -0.9301 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2295 0.7381 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 4.0892 -1.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0140 -0.1581 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 0.9320 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -0.5491 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -1.4468 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -1.6366 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 -2.1747 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 3.8451 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -2.9826 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 -1.9455 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -3.0675 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -1.9681 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 -2.9428 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -1.0138 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 -2.9632 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -1.0341 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 -2.0089 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 0.9157 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 1.5995 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.5123 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 2.8029 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 1.2956 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 4.3132 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -1.7574 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 5.6151 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -0.0632 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 4.7481 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 -3.0949 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 -2.1289 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 3.3600 -3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 3.1831 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 4.7872 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 1.5958 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 1.4034 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 1.0584 3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 4.4128 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9932 -0.5210 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 5.8497 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 2.2543 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -2.1846 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -4.0590 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 -3.0168 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -3.6898 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3466 -0.2472 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7322 -3.7247 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 -0.2890 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5901 -2.7685 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 57 1 0 0 0 0 4 18 1 0 0 0 0 4 58 1 0 0 0 0 5 19 1 0 0 0 0 5 59 1 0 0 0 0 6 20 1 0 0 0 0 6 60 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 62 1 0 0 0 0 9 28 1 0 0 0 0 9 34 1 0 0 0 0 10 27 1 0 0 0 0 10 63 1 0 0 0 0 11 29 1 0 0 0 0 11 64 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 33 2 0 0 0 0 14 41 1 0 0 0 0 14 71 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 31 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 32 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 30 33 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1

4.3 InChlKey

MVOUGOXRXQDXDC-RSPRXDBDSA-N

4.4 Canonical SMILES

CC1C(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

C[C@H]1[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 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 3.5 0 0
M  V30 2 C -5.19615 3 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 -3.4641 2 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 O -5.19615 2 0 0
M  V30 8 C -4.33013 0.5 0 0
M  V30 9 C -3.4641 -2.22045e-15 0 0
M  V30 10 C -3.4641 -1 0 0
M  V30 11 C -4.33013 -1.5 0 0
M  V30 12 C -5.19615 -1 0 0
M  V30 13 C -5.19615 -3.9968e-15 0 0
M  V30 14 O -6.06218 0.5 0 0
M  V30 15 C -6.06218 -1.5 0 0
M  V30 16 C -6.06218 -2.5 0 0
M  V30 17 C -6.9282 -3 0 0
M  V30 18 C -7.79423 -2.5 0 0
M  V30 19 C -7.79423 -1.5 0 0
M  V30 20 O -6.9282 -1 0 0
M  V30 21 C -8.66025 -1 0 0
M  V30 22 O -9.52628 -1.5 0 0
M  V30 23 O -8.66025 -3 0 0
M  V30 24 O -6.9282 -4 0 0
M  V30 25 O -5.19615 -3 0 0
M  V30 26 O -4.33013 -2.5 0 0
M  V30 27 C -2.59808 -1.5 0 0
M  V30 28 O -2.59808 -2.5 0 0
M  V30 29 C -1.73205 -1 0 0
M  V30 30 C -1.73205 -9.99201e-16 0 0
M  V30 31 O -2.59808 0.5 0 0
M  V30 32 C -0.866025 0.5 0 0
M  V30 33 C -0.866025 1.5 0 0
M  V30 34 C -2.10942e-15 2 0 0
M  V30 35 C 0.866025 1.5 0 0
M  V30 36 C 0.866025 0.5 0 0
M  V30 37 C 0 -0 0 0
M  V30 38 O 1.73205 2 0 0
M  V30 39 O -2.59808 1.5 0 0
M  V30 40 O -2.59808 3.5 0 0
M  V30 41 O -4.33013 4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 41
M  V30 6 1 4 5
M  V30 7 1 4 40
M  V30 8 1 5 6
M  V30 9 1 5 39
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 13
M  V30 13 2 8 9
M  V30 14 1 9 31
M  V30 15 1 9 10
M  V30 16 2 10 11
M  V30 17 1 10 27
M  V30 18 1 11 12
M  V30 19 1 11 26
M  V30 20 2 12 13
M  V30 21 1 12 15
M  V30 22 1 13 14
M  V30 23 1 15 20
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 16 25
M  V30 27 1 17 18
M  V30 28 1 17 24
M  V30 29 1 18 19
M  V30 30 1 18 23
M  V30 31 1 19 20
M  V30 32 1 19 21
M  V30 33 1 21 22
M  V30 34 2 27 28
M  V30 35 1 27 29
M  V30 36 2 29 30
M  V30 37 1 30 31
M  V30 38 1 30 32
M  V30 39 1 32 37
M  V30 40 2 32 33
M  V30 41 1 33 34
M  V30 42 2 34 35
M  V30 43 1 35 36
M  V30 44 1 35 38
M  V30 45 2 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
布渣叶	Microctis Folium	-
甘草	Root of Ural Licorice	Radix Glycyrrhizae
黄甘草	Yellow Licorice	Glycyrrhiza kansuensis
麦芽	Germited Barley	Fructus Hordei Germitus
三色堇	Garden Pansy	Viola tricolor

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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