CAS号:41743-41-3-原花青素A2 - Procyanidin A2-科华智慧

1. 主信息

英文名:	Procyanidin A2
中文名:	原花青素A2
CAS编号:	41743-41-3
化学分子式：	C₃₀H₂₄O₁₂
化学分子量：	576.5 g/mol
SMILES：	C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
来源：	肉桂落花生荔枝锡叶藤
结构类型：	花色素类
其它名称或标识：	proanthocyanidin A2

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≥98%	2400	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 66 72 0 1 0 0 0 0 0999 V2000 -2.5429 1.2089 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -1.1281 0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8411 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 -1.2756 -1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 1.3628 1.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 4.5074 2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -1.9373 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -4.5556 3.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1383 -1.7941 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 0.7661 -2.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 -2.2635 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -1.8427 -2.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -0.3067 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8406 -0.1576 -1.1206 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8338 0.0174 0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1736 0.9893 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.4559 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 1.6477 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 1.5308 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -1.7736 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 2.7048 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 0.2158 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 3.2996 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 2.3072 0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3423 1.5889 -0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0272 2.8254 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 3.3513 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -2.1887 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 -2.8160 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -0.8886 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 1.5002 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 0.6680 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -3.2270 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -3.5401 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.7081 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9886 1.6808 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -0.3877 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8089 0.5766 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.8799 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 -1.2339 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 0.0338 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 -1.0232 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -0.4971 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 0.7291 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 4.1926 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 3.5846 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 2.8326 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 2.3445 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 3.3351 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -1.0479 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -3.0657 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 -1.8979 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 2.3783 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -3.7977 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 0.8951 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3353 2.6868 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 4.8966 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -2.5474 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -0.6110 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 1.6986 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 -4.9476 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 0.2032 -3.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 -1.4845 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2068 1.7182 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 -2.9456 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8204 -2.2830 -1.8222 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 15 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 50 1 0 0 0 0 5 24 1 0 0 0 0 5 55 1 0 0 0 0 6 27 1 0 0 0 0 6 57 1 0 0 0 0 7 28 1 0 0 0 0 7 58 1 0 0 0 0 8 34 1 0 0 0 0 8 61 1 0 0 0 0 9 35 1 0 0 0 0 9 63 1 0 0 0 0 10 38 1 0 0 0 0 10 64 1 0 0 0 0 11 40 1 0 0 0 0 11 65 1 0 0 0 0 12 42 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 28 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 32 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 51 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 53 1 0 0 0 0 32 37 2 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 35 38 2 0 0 0 0 36 38 1 0 0 0 0 36 56 1 0 0 0 0 37 40 1 0 0 0 0 37 59 1 0 0 0 0 39 41 2 0 0 0 0 39 60 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

4.2 InChl

InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1

4.3 InChlKey

NSEWTSAADLNHNH-LSBOWGMISA-N

4.4 Canonical SMILES

C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.65822 -2.87112 0 0
M  V30 2 C 0.829147 -2.39262 0 0
M  V30 3 C 0.829003 -1.43538 0 0
M  V30 4 O 1.65793 -0.956632 0 0
M  V30 5 C 2.487 -1.43513 0 0
M  V30 6 C 2.48714 -2.39237 0 0
M  V30 7 C 3.31621 -2.87087 0 0
M  V30 8 C 4.14514 -2.39213 0 0
M  V30 9 C 4.145 -1.43488 0 0
M  V30 10 C 3.31593 -0.956383 0 0
M  V30 11 C 3.31574 0.000656419 0 0
M  V30 12 C 4.14461 0.479198 0 0
M  V30 13 C 4.9734 0.000986846 0 0
M  V30 14 O 4.97359 -0.956052 0 0
M  V30 15 O 4.97321 0.957739 0 0
M  V30 16 C 4.14442 1.43624 0 0
M  V30 17 C 4.14419 2.39348 0 0
M  V30 18 C 3.31507 2.8719 0 0
M  V30 19 C 2.48619 2.39307 0 0
M  V30 20 C 2.48643 1.43582 0 0
M  V30 21 C 3.31554 0.957409 0 0
M  V30 22 O 1.65776 0.957118 0 0
M  V30 23 O 3.31483 3.8289 0 0
M  V30 24 C 5.80209 -0.477174 0 0
M  V30 25 C 6.46202 0.215551 0 0
M  V30 26 C 7.39191 -0.00960182 0 0
M  V30 27 C 7.66186 -0.92748 0 0
M  V30 28 C 7.00193 -1.62021 0 0
M  V30 29 C 6.07205 -1.39505 0 0
M  V30 30 O 8.59174 -1.15263 0 0
M  V30 31 O 8.05183 0.683123 0 0
M  V30 32 O 4.14437 1.43623 0 0
M  V30 33 O 3.31636 -3.82787 0 0
M  V30 34 C 0.000143583 -0.957002 0 0
M  V30 35 C -0.828573 -1.43563 0 0
M  V30 36 C -1.65743 -0.957251 0 0
M  V30 37 C -1.65758 -0.000248694 0 0
M  V30 38 C -0.82886 0.478377 0 0
M  V30 39 C 0 -0 0 0
M  V30 40 O -2.48644 0.478128 0 0
M  V30 41 O -2.48615 -1.43588 0 0
M  V30 42 O 0.000430787 -2.87125 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 42
M  V30 5 1 3 4
M  V30 6 1 3 34
M  V30 7 1 4 5
M  V30 8 1 5 10
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 33
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 1 11 21
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 32
M  V30 21 1 13 14
M  V30 22 1 13 15
M  V30 23 1 13 24
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 2 16 17
M  V30 27 1 17 18
M  V30 28 2 18 19
M  V30 29 1 18 23
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 22
M  V30 33 1 24 29
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 26 31
M  V30 38 1 27 28
M  V30 39 1 27 30
M  V30 40 2 28 29
M  V30 41 1 34 39
M  V30 42 2 34 35
M  V30 43 1 35 36
M  V30 44 2 36 37
M  V30 45 1 36 41
M  V30 46 1 37 38
M  V30 47 1 37 40
M  V30 48 2 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
倒捻子	Mangosteen	Garcinia mangostana
落花生	Peanut	Arachis hypogaea
欧洲七叶树	Horsechestnut	Aesculus hippocastanum
苏丹可乐果	Acuminate Colanut	Cola acuminata
锡箔金合欢	Sieber Acacia	Acacia sieberiana
越橘叶	Cowberry Leaf	Vaccinium vitis-idaea

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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