CAS号:103883-03-0-原花青素A1 - Proanthocyanidin A1-科华智慧

1. 主信息

英文名:	Proanthocyanidin A1
中文名:	原花青素A1
CAS编号:	103883-03-0
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：	落花生
结构类型：	花色素类
其它名称或标识：	proanthocyanidin A-1 proanthocyanidin A1

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%	2000	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 1.2311 0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 -1.1094 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 0.8822 -0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 -1.2806 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 3.0077 0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 4.5625 2.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -1.8853 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -4.4996 3.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1645 -1.8686 -1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1432 0.6700 -1.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 -2.4437 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 -2.2932 -2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -0.2764 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8826 -0.1506 -1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8408 0.0243 0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1879 1.0272 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -1.4191 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 1.6816 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 1.5747 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -1.7428 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 2.7531 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 0.1951 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 3.3479 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 2.3243 0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3499 1.5752 -0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0206 2.8659 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 3.3999 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -2.1382 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -2.7787 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0804 -0.9239 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 1.4691 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 0.5377 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -3.1702 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 -3.4898 2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 -0.7686 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 1.6244 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 -0.4892 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8732 0.5057 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 0.6157 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -1.4428 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -0.3377 -2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -1.3670 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -0.4623 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 0.7295 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 4.2182 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 3.7014 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 1.6428 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 2.2909 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 3.3742 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -1.0673 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -3.0337 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -1.9225 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 2.3582 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -3.7314 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 2.3412 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4381 2.6192 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 4.9659 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -2.5025 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -0.5623 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 1.4117 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -4.8824 3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 -0.2733 -3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6602 -2.6621 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5584 -0.2070 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 -3.1943 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 -2.7117 -1.3705 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,6S,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-/m0/s1

4.3 InChlKey

NSEWTSAADLNHNH-TXZJYACMSA-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

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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