CAS号:20702-77-6-新橙皮苷二氢查尔酮 - Neohesperidin dihydrochalcone-科华智慧

1. 主信息

英文名:	Neohesperidin dihydrochalcone
中文名:	新橙皮苷二氢查尔酮
CAS编号:	20702-77-6
化学分子式：	C₂₈H₃₆O₁₅
化学分子量：	612.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
来源：	-
结构类型：	二氢查尔酮类
其它名称或标识：	neohesperidin dihydrochalcone neohesperidine DC neohesperidine dihydrochalcone

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%	96	点击购买	-20℃	现货	-
科华智慧	1g	98%	44	点击购买	-20℃	现货	-
科华智慧	5g	98%	76	点击购买	-20℃	现货	-
科华智慧	25g	98%	192	点击购买	-20℃	现货	-
科华智慧	100g	98%	531	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 79 82 0 1 0 0 0 0 0999 V2000 4.5239 0.1810 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -2.8032 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 1.7443 1.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 -1.8349 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -0.5570 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -4.4671 -0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3352 2.4097 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 3.8687 -1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 4.6245 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -5.3297 0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 2.3404 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -2.1501 -1.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 0.7716 -2.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1758 -0.2525 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3864 1.6098 2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -1.0751 0.5050 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2748 -2.1086 0.0085 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8664 -3.5237 0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4482 0.9573 0.6332 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2626 1.8458 -0.3053 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8320 -1.4910 0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4035 -3.7926 0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3951 2.9611 -0.8912 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6659 3.7256 0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9198 2.7450 1.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9390 -5.1554 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 3.4472 2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -0.3402 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -1.3609 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 0.8994 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 1.1206 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -1.1398 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 0.1009 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 0.3322 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 0.0323 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 0.9499 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 0.6316 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9539 1.2738 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 -0.2993 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1278 0.9785 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7504 -0.5948 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0259 0.0442 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1202 -1.3196 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -0.9687 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 -2.0308 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -3.6518 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 0.3297 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 1.2623 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -1.4583 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -3.7648 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 2.5366 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 4.3290 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 2.2564 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -5.2243 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -5.9701 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 2.7146 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 4.1756 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 3.9591 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1707 -2.5125 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 -4.3650 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9668 2.8025 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 4.5718 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 5.2181 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -4.6001 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -2.3458 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 1.6923 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 0.1286 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 -1.0162 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 2.3657 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -2.9317 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 0.8642 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 1.9990 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2551 2.0008 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3701 -0.8036 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4458 -1.3235 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2560 1.3175 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1009 -1.4076 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8896 -2.2634 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3734 -1.1157 3.0346 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 69 1 0 0 0 0 12 32 1 0 0 0 0 12 70 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 76 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 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 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 35 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 36 72 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 73 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[4-[(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-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

4.2 InChl

InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

4.3 InChlKey

ITVGXXMINPYUHD-CUVHLRMHSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)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(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)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 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 3 0 0
M  V30 2 C 4.33013 3.5 0 0
M  V30 3 C 4.33013 4.5 0 0
M  V30 4 C 5.19615 5 0 0
M  V30 5 C 6.06218 4.5 0 0
M  V30 6 C 6.06218 3.5 0 0
M  V30 7 O 5.19615 3 0 0
M  V30 8 O 6.9282 3 0 0
M  V30 9 C 6.9282 2 0 0
M  V30 10 C 7.79423 1.5 0 0
M  V30 11 C 7.79423 0.5 0 0
M  V30 12 C 6.9282 -4.88498e-15 0 0
M  V30 13 O 6.06218 0.5 0 0
M  V30 14 C 6.06218 1.5 0 0
M  V30 15 O 5.19615 2 0 0
M  V30 16 C 4.33013 1.5 0 0
M  V30 17 C 4.33013 0.5 0 0
M  V30 18 C 3.4641 -3.33067e-15 0 0
M  V30 19 C 2.59808 0.5 0 0
M  V30 20 C 2.59808 1.5 0 0
M  V30 21 C 3.4641 2 0 0
M  V30 22 O 1.73205 2 0 0
M  V30 23 C 1.73205 -2.10942e-15 0 0
M  V30 24 O 0.866025 0.5 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 0.866025 -1.5 0 0
M  V30 27 C -1.83187e-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 2.22045e-16 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 -1 0 0
M  V30 37 C 6.9282 -1 0 0
M  V30 38 O 7.79423 -1.5 0 0
M  V30 39 O 8.66025 -6.21725e-15 0 0
M  V30 40 O 8.66025 2 0 0
M  V30 41 O 6.9282 5 0 0
M  V30 42 O 5.19615 6 0 0
M  V30 43 O 3.4641 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 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 20
M  V30 30 1 19 23
M  V30 31 2 20 21
M  V30 32 1 20 22
M  V30 33 2 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 26 27
M  V30 37 1 27 32
M  V30 38 2 27 28
M  V30 39 1 28 29
M  V30 40 2 29 30
M  V30 41 1 29 35
M  V30 42 1 30 31
M  V30 43 1 30 33
M  V30 44 2 31 32
M  V30 45 1 33 34
M  V30 46 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