CAS号:40788-84-9-异三色堇黄苷 - Isoviolanthin-科华智慧

1. 主信息

英文名:	Isoviolanthin
中文名:	异三色堇黄苷
CAS编号:	40788-84-9
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	CC1C(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：	-
结构类型：	-
其它名称或标识：	isoviolanthin

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≥95%	1920	点击购买	2-8℃	现货	-
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 1.6659 -1.5024 0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -0.4598 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -2.7774 -1.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -3.9284 -2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 1.5182 -1.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -4.4835 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 1.4486 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -2.1035 -0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 0.7047 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -1.7172 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 3.0287 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 -1.6981 3.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 4.2688 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9434 1.3495 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 -1.7810 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0023 0.6178 0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6812 -2.3683 -1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6135 -3.5806 -1.0524 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6331 0.4182 -1.0832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8540 -3.2770 -0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1527 0.2271 -0.9939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4617 -2.6711 1.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5102 -0.8294 0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3606 -0.4884 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 -0.6677 1.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4868 0.6639 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.5222 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 0.7348 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 1.8887 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 1.9183 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 -2.2575 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3360 0.3933 2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 3.1937 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 1.9060 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 3.1081 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 1.7587 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 2.3784 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 1.0010 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 2.2407 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 0.8633 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 1.4831 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -2.4971 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 1.5497 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -1.6144 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -4.4583 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -0.4782 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -2.5934 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 -0.0769 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -3.3868 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5889 -0.8427 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 -1.6227 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -1.4910 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 -3.1127 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3755 0.1634 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 1.3934 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7542 0.4428 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 -3.4415 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -3.1617 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 1.3381 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -5.0920 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7779 1.2647 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7100 -2.2342 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.6295 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 4.0338 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 3.8094 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -1.4335 3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 2.9688 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 0.5116 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 2.7249 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 0.2702 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 0.7940 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 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 23 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 65 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 24 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 17 18 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 31 1 0 0 0 0 22 49 1 0 0 0 0 23 25 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 64 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)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(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)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/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

TWBWSPDILHVKEV-RSPRXDBDSA-N

4.4 Canonical SMILES

CC1C(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

C[C@H]1[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 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 6 0 0
M  V30 2 C 3.4641 5 0 0
M  V30 3 C 4.33013 4.5 0 0
M  V30 4 C 4.33013 3.5 0 0
M  V30 5 C 3.4641 3 0 0
M  V30 6 C 2.59808 3.5 0 0
M  V30 7 O 2.59808 4.5 0 0
M  V30 8 C 1.73205 3 0 0
M  V30 9 C 1.73205 2 0 0
M  V30 10 C 0.866025 1.5 0 0
M  V30 11 C 1.11606e-15 2 0 0
M  V30 12 C 1.39653e-15 3 0 0
M  V30 13 C 0.866025 3.5 0 0
M  V30 14 O 0.866025 4.5 0 0
M  V30 15 C -0.866025 3.5 0 0
M  V30 16 O -0.866025 4.5 0 0
M  V30 17 C -1.73205 3 0 0
M  V30 18 C -1.73205 2 0 0
M  V30 19 O -0.866025 1.5 0 0
M  V30 20 C -2.59808 1.5 0 0
M  V30 21 C -2.59808 0.5 0 0
M  V30 22 C -3.4641 9.99201e-16 0 0
M  V30 23 C -4.33013 0.5 0 0
M  V30 24 C -4.33013 1.5 0 0
M  V30 25 C -3.4641 2 0 0
M  V30 26 O -5.19615 8.32667e-16 0 0
M  V30 27 C 0.866025 0.5 0 0
M  V30 28 C 1.73205 1.66533e-16 0 0
M  V30 29 C 1.73205 -1 0 0
M  V30 30 C 0.866025 -1.5 0 0
M  V30 31 C 2.74638e-16 -1 0 0
M  V30 32 O 0 -0 0 0
M  V30 33 C -0.866025 -1.5 0 0
M  V30 34 O -1.73205 -1 0 0
M  V30 35 O 0.866025 -2.5 0 0
M  V30 36 O 2.59808 -1.5 0 0
M  V30 37 O 2.59808 0.5 0 0
M  V30 38 O 2.59808 1.5 0 0
M  V30 39 O 3.4641 2 0 0
M  V30 40 O 5.19615 3 0 0
M  V30 41 O 5.19615 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 10
M  V30 15 1 9 38
M  V30 16 2 10 11
M  V30 17 1 10 27
M  V30 18 1 11 19
M  V30 19 1 11 12
M  V30 20 2 12 13
M  V30 21 1 12 15
M  V30 22 1 13 14
M  V30 23 2 15 16
M  V30 24 1 15 17
M  V30 25 2 17 18
M  V30 26 1 18 19
M  V30 27 1 18 20
M  V30 28 1 20 25
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 23 24
M  V30 33 1 23 26
M  V30 34 2 24 25
M  V30 35 1 27 32
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 28 37
M  V30 39 1 29 30
M  V30 40 1 29 36
M  V30 41 1 30 31
M  V30 42 1 30 35
M  V30 43 1 31 32
M  V30 44 1 31 33
M  V30 45 1 33 34
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

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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