CAS号:38665-01-9-新地奥斯明 - Neodiosmin-科华智慧

1. 主信息

英文名:	Neodiosmin
中文名:	新地奥斯明
CAS编号:	38665-01-9
化学分子式：	C₂₈H₃₂O₁₅
化学分子量：	608.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
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	5mg	HPLC≥95%	512	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	320	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 3.7837 -0.7262 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.3500 1.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.3424 0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -3.5429 -0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -0.1197 1.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -5.2982 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -0.2963 -1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 1.6791 -3.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 3.4968 -1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1296 -3.9799 1.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 0.5300 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 4.3079 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 4.5678 0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6748 -1.3125 -1.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3930 -1.8924 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -1.7204 0.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2793 -3.0815 -0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4128 -4.1195 0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1767 -0.5880 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9004 -0.1765 -1.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7423 -1.3223 0.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0012 -3.5777 0.5359 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5570 1.2641 -1.9670 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7858 2.2126 -0.7895 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0608 1.6890 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1528 -4.5499 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 2.5227 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.7295 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 0.2201 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 2.1042 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 1.0891 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 2.9756 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 2.4616 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 3.3546 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 1.3698 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 2.7046 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 0.6646 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7042 -0.2929 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.9557 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -0.9594 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.2890 -1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5248 -0.6685 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2689 -0.9561 -2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -1.7522 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -2.9971 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -4.3987 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -1.5255 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.8445 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.1516 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -3.3917 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 1.3284 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 2.3218 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 1.7239 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -4.7174 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -5.5098 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 3.5652 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 2.1146 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 2.4954 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -3.6670 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -5.0638 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -1.2341 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 1.0562 -3.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 3.4173 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6509 -4.6126 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -0.8412 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 2.4956 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 3.3402 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 4.8124 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2056 -0.5202 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 1.6955 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 0.5654 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 -1.9611 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1727 -1.5641 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6148 -1.2016 -3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5877 0.0918 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 59 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 20 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 24 1 0 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 35 1 0 0 0 0 12 32 1 0 0 0 0 12 68 1 0 0 0 0 13 34 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 72 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 22 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 23 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 67 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 41 42 1 0 0 0 0 41 71 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

7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

4.3 InChlKey

VCCNKWWXYVWTLT-CYZBKYQRSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)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 -3.4641 -8.65974e-15 0 0
M  V30 2 C -4.33013 -0.5 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -5.19615 -2 0 0
M  V30 5 C -6.06218 -1.5 0 0
M  V30 6 C -6.06218 -0.5 0 0
M  V30 7 O -5.19615 -8.88178e-15 0 0
M  V30 8 O -6.9282 -9.32587e-15 0 0
M  V30 9 C -6.9282 1 0 0
M  V30 10 C -7.79423 1.5 0 0
M  V30 11 C -7.79423 2.5 0 0
M  V30 12 C -6.9282 3 0 0
M  V30 13 O -6.06218 2.5 0 0
M  V30 14 C -6.06218 1.5 0 0
M  V30 15 O -5.19615 1 0 0
M  V30 16 C -4.33013 1.5 0 0
M  V30 17 C -4.33013 2.5 0 0
M  V30 18 C -3.4641 3 0 0
M  V30 19 C -2.59808 2.5 0 0
M  V30 20 C -2.59808 1.5 0 0
M  V30 21 C -3.4641 1 0 0
M  V30 22 O -1.73205 1 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -0.866025 2.5 0 0
M  V30 25 C -1.73205 3 0 0
M  V30 26 O -1.73205 4 0 0
M  V30 27 C -2.60902e-15 1 0 0
M  V30 28 C 0.866025 1.5 0 0
M  V30 29 C 1.73205 1 0 0
M  V30 30 C 1.73205 3.77476e-15 0 0
M  V30 31 C 0.866025 -0.5 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 O 2.59808 -0.5 0 0
M  V30 34 C 2.59808 -1.5 0 0
M  V30 35 O 2.59808 1.5 0 0
M  V30 36 O -3.4641 4 0 0
M  V30 37 C -6.9282 4 0 0
M  V30 38 O -7.79423 4.5 0 0
M  V30 39 O -8.66025 3 0 0
M  V30 40 O -8.66025 1 0 0
M  V30 41 O -6.9282 -2 0 0
M  V30 42 O -5.19615 -3 0 0
M  V30 43 O -3.4641 -2 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 43
M  V30 6 1 4 5
M  V30 7 1 4 42
M  V30 8 1 5 6
M  V30 9 1 5 41
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 40
M  V30 17 1 11 12
M  V30 18 1 11 39
M  V30 19 1 12 13
M  V30 20 1 12 37
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 36
M  V30 29 1 19 25
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 22
M  V30 33 1 22 23
M  V30 34 2 23 24
M  V30 35 1 23 27
M  V30 36 1 24 25
M  V30 37 2 25 26
M  V30 38 1 27 32
M  V30 39 2 27 28
M  V30 40 1 28 29
M  V30 41 2 29 30
M  V30 42 1 29 35
M  V30 43 1 30 31
M  V30 44 1 30 33
M  V30 45 2 31 32
M  V30 46 1 33 34
M  V30 47 1 37 38
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