CAS号:14941-08-3-枸橘苷 - Poncirin-科华智慧

1. 主信息

英文名:	Poncirin
中文名:	枸橘苷
CAS编号:	14941-08-3
化学分子式：	C₂₈H₃₄O₁₄
化学分子量：	594.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
来源：	酸橙马甲子
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	poncirin

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≥98%	1200	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 3.6258 -0.7215 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -2.3357 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 0.4065 0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -0.0968 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -3.5230 -0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -5.3082 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -0.2609 -1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 1.6534 -3.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 3.5058 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 -3.9857 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 0.4506 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 4.3062 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 4.5352 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8279 -1.4829 -1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -1.7033 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1463 -3.0787 -0.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2778 -4.1105 0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0103 -0.5558 -0.2374 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5697 -1.3168 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7579 -0.1683 -1.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8555 -3.5806 0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4031 1.2562 -1.9416 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5908 2.2394 -0.7854 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8443 1.7388 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0022 -4.5440 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 2.6103 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 0.7340 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 0.1994 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 2.1139 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 1.0459 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 2.4295 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 1.2547 0.4807 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4424 2.9669 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 2.6339 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 3.3163 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 0.5227 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 0.1080 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6146 0.2632 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5123 -0.5660 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7606 -0.4109 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7094 -0.8256 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9664 -1.7154 -2.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -1.7064 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -3.0223 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -4.3620 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 -1.4777 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -1.1744 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -0.8620 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -3.4230 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 1.2962 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3693 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 1.7537 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -4.6831 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -5.5169 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 2.6049 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 3.6443 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 2.2182 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 -3.6213 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -5.0984 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 -1.1908 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 1.0089 -3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 3.4085 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -4.6124 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 -0.8673 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 2.5246 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 1.3628 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 3.2472 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 2.5837 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2271 0.3028 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 0.5679 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 4.7939 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2481 -0.8865 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 -0.5819 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0384 -0.7761 -3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1708 -2.3649 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9116 -2.2481 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 16 1 0 0 0 0 5 58 1 0 0 0 0 6 17 1 0 0 0 0 6 59 1 0 0 0 0 7 20 1 0 0 0 0 7 60 1 0 0 0 0 8 22 1 0 0 0 0 8 61 1 0 0 0 0 9 23 1 0 0 0 0 9 62 1 0 0 0 0 10 25 1 0 0 0 0 10 63 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 71 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 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 25 1 0 0 0 0 21 49 1 0 0 0 0 22 23 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 26 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 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 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-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-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

4.3 InChlKey

NLAWPKPYBMEWIR-SKYQDXIQSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)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(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)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 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -1.13243e-14 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 -1.06581e-14 0 0
M  V30 8 O -6.9282 -1.19904e-14 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 -1.73205 3 0 0
M  V30 21 O -1.73205 4 0 0
M  V30 22 C -0.866025 2.5 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 O -1.73205 1 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 C -3.4641 1 0 0
M  V30 27 C -2.27596e-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 3.88578e-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 -3.4641 4 0 0
M  V30 36 C -6.9282 4 0 0
M  V30 37 O -7.79423 4.5 0 0
M  V30 38 O -8.66025 3 0 0
M  V30 39 O -8.66025 1 0 0
M  V30 40 O -6.9282 -2 0 0
M  V30 41 O -5.19615 -3 0 0
M  V30 42 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 42
M  V30 6 1 4 5
M  V30 7 1 4 41
M  V30 8 1 5 6
M  V30 9 1 5 40
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 39
M  V30 17 1 11 12
M  V30 18 1 11 38
M  V30 19 1 12 13
M  V30 20 1 12 36
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 26
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 35
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 1 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 30 31
M  V30 43 1 30 33
M  V30 44 2 31 32
M  V30 45 1 33 34
M  V30 46 1 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

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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