CAS号:55033-90-4-异鼠李素-3-O-新橙皮苷 - Isorhamnetin-3-O-neohespeidoside-科华智慧

1. 主信息

英文名:	Isorhamnetin-3-O-neohespeidoside
中文名:	异鼠李素-3-O-新橙皮苷
CAS编号:	55033-90-4
化学分子式：	C₂₈H₃₂O₁₆
化学分子量：	624.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)O)O
来源：	水烛玉蜀黍
结构类型：	黄酮醇类/二氢黄酮醇类
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	20mg	HPLC≥98%	400	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 76 80 0 1 0 0 0 0 0999 V2000 2.3667 -1.0323 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -2.3840 -0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.7781 2.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -3.9141 -0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -0.4700 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -4.9870 -2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 -1.2500 1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 1.2781 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 2.7166 1.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -3.4624 -1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 1.9767 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -1.5165 1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -1.4270 2.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5264 2.2949 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 2.0588 -3.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 3.9586 -2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -2.0412 0.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7213 -3.1562 -0.8077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5450 -4.1085 -1.0240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4036 -1.3008 1.0757 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0212 -1.3944 -0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7272 -0.7438 0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7333 -3.3291 -1.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7276 0.7854 0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3361 1.3019 1.9742 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0231 0.6493 2.4287 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9449 -4.2500 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 1.0213 3.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 0.1547 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 1.3060 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -0.4693 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 0.2402 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 1.9986 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 1.4316 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 -0.2675 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 2.1247 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.7019 -1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 2.9516 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4112 0.4271 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3727 1.6209 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 2.3578 -2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 3.6072 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 3.3105 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.0075 -3.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -2.4488 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -2.7308 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -4.7264 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 -2.3731 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -0.8630 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -1.0891 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -2.7855 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 1.1807 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 1.1008 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 0.9792 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 -4.7779 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 -4.9862 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 2.0953 3.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 0.7183 4.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 0.4934 4.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -4.6175 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -4.4478 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -1.0839 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 0.8994 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 3.0579 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -2.8091 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 3.0546 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 0.9684 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 3.1927 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3684 0.0463 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 4.3470 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2567 -1.5987 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 3.0970 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 3.6611 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 0.9120 -4.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 1.2344 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 0.0595 -3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 61 1 0 0 0 0 7 22 1 0 0 0 0 7 62 1 0 0 0 0 8 24 1 0 0 0 0 8 63 1 0 0 0 0 9 25 1 0 0 0 0 9 64 1 0 0 0 0 10 27 1 0 0 0 0 10 65 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 40 1 0 0 0 0 14 72 1 0 0 0 0 15 41 1 0 0 0 0 15 44 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 21 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 23 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 27 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 26 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 66 1 0 0 0 0 37 41 1 0 0 0 0 37 67 1 0 0 0 0 38 42 2 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(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-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

4.3 InChlKey

QHLKSZBFIJJREC-SPSUIZEHSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)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 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -5.5 0 0
M  V30 2 C -2.59808 -4.5 0 0
M  V30 3 C -3.4641 -4 0 0
M  V30 4 C -3.4641 -3 0 0
M  V30 5 C -2.59808 -2.5 0 0
M  V30 6 C -1.73205 -3 0 0
M  V30 7 O -1.73205 -4 0 0
M  V30 8 O -0.866025 -2.5 0 0
M  V30 9 C -1.0656e-15 -3 0 0
M  V30 10 C -6.06637e-16 -4 0 0
M  V30 11 C 0.866025 -4.5 0 0
M  V30 12 C 1.73205 -4 0 0
M  V30 13 O 1.73205 -3 0 0
M  V30 14 C 0.866025 -2.5 0 0
M  V30 15 O 0.866025 -1.5 0 0
M  V30 16 C 1.73205 -1 0 0
M  V30 17 C 1.73205 -1.94289e-15 0 0
M  V30 18 O 2.59808 0.5 0 0
M  V30 19 C 3.4641 -2.9976e-15 0 0
M  V30 20 C 4.33013 0.5 0 0
M  V30 21 C 5.19615 -1.38778e-15 0 0
M  V30 22 C 5.19615 -1 0 0
M  V30 23 C 4.33013 -1.5 0 0
M  V30 24 C 3.4641 -1 0 0
M  V30 25 C 2.59808 -1.5 0 0
M  V30 26 O 2.59808 -2.5 0 0
M  V30 27 O 4.33013 -2.5 0 0
M  V30 28 O 6.06218 0.5 0 0
M  V30 29 C 0.866025 0.5 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 2.85683e-15 2 0 0
M  V30 32 C -0.866025 1.5 0 0
M  V30 33 C -0.866025 0.5 0 0
M  V30 34 C 0 0 0 0
M  V30 35 O -1.73205 2 0 0
M  V30 36 O 3.84116e-15 3 0 0
M  V30 37 C -0.866025 3.5 0 0
M  V30 38 C 2.59808 -4.5 0 0
M  V30 39 O 2.59808 -5.5 0 0
M  V30 40 O 0.866025 -5.5 0 0
M  V30 41 O -0.866025 -4.5 0 0
M  V30 42 O -2.59808 -1.5 0 0
M  V30 43 O -4.33013 -2.5 0 0
M  V30 44 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
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 41
M  V30 17 1 11 12
M  V30 18 1 11 40
M  V30 19 1 12 13
M  V30 20 1 12 38
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 25
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 1 17 29
M  V30 28 1 18 19
M  V30 29 1 19 24
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 28
M  V30 34 1 22 23
M  V30 35 2 23 24
M  V30 36 1 23 27
M  V30 37 1 24 25
M  V30 38 2 25 26
M  V30 39 1 29 34
M  V30 40 2 29 30
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 31 36
M  V30 44 1 32 33
M  V30 45 1 32 35
M  V30 46 2 33 34
M  V30 47 1 36 37
M  V30 48 1 38 39
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