CAS号:29106-49-8-原花青素B2 - Procyanidin B2, (+)--科华智慧

1. 主信息

英文名:	Procyanidin B2, (+)-
中文名:	原花青素B2
CAS编号:	29106-49-8
化学分子式：	C₃₀H₂₆O₁₂
化学分子量：	578.5 g/mol
SMILES：	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
来源：	枇杷葡萄槟榔雷公藤乌药
结构类型：	花色素类
其它名称或标识：	procyanidin B2

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%	760	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1785	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 68 73 0 1 0 0 0 0 0999 V2000 -3.3226 -0.4447 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -0.1091 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.1853 -1.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 -1.4153 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -2.4987 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -2.4811 4.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -3.4562 -1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -4.7334 -3.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 4.1346 2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 5.3570 0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 0.6436 -3.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 3.0853 -2.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -0.8751 -0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1781 0.4972 -0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0351 -1.2973 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 0.3382 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3618 -1.9047 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -0.8849 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -1.2922 2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -0.3276 1.9779 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1242 0.5911 1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1375 -0.8782 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -1.6337 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -2.0935 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.6828 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -3.1480 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -2.0838 3.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -2.4831 3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 1.2563 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -2.5801 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 -4.0968 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 2.3020 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 -3.8119 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 2.2941 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 0.6413 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 2.4811 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 3.5370 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 3.5289 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 4.1505 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 1.2525 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 3.0923 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 2.4782 -1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -0.7693 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 1.1280 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -0.1822 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.2031 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 1.3920 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -0.1038 3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.7370 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -3.1004 3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 0.6804 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 -2.3577 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -5.0564 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 1.8238 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.8334 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -1.0679 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -0.3176 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 2.9681 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -3.0415 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -3.0188 5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.3521 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 4.0027 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 4.0467 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -5.5262 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 3.5665 3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 5.6386 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -0.1932 -3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 3.9229 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 24 1 0 0 0 0 5 59 1 0 0 0 0 6 27 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 64 1 0 0 0 0 9 37 1 0 0 0 0 9 65 1 0 0 0 0 10 39 1 0 0 0 0 10 66 1 0 0 0 0 11 40 1 0 0 0 0 11 67 1 0 0 0 0 12 42 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 26 2 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 30 2 0 0 0 0 24 28 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 28 50 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 37 1 0 0 0 0 32 54 1 0 0 0 0 34 38 2 0 0 0 0 34 55 1 0 0 0 0 35 40 1 0 0 0 0 35 57 1 0 0 0 0 36 41 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

4.2 InChl

InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1

4.3 InChlKey

XFZJEEAOWLFHDH-NFJBMHMQSA-N

4.4 Canonical SMILES

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.39193 -6.52256e-16 0 0
M  V30 2 C -2.54395 0.489583 0 0
M  V30 3 C -1.69597 -2.17419e-16 0 0
M  V30 4 O -1.69597 -0.979167 0 0
M  V30 5 C -2.54395 -1.46875 0 0
M  V30 6 C -3.39193 -0.979167 0 0
M  V30 7 C -4.23992 -1.46875 0 0
M  V30 8 C -4.23992 -2.44792 0 0
M  V30 9 C -3.39193 -2.9375 0 0
M  V30 10 C -2.54395 -2.44792 0 0
M  V30 11 C -0.847983 -3.42708 0 0
M  V30 12 C 0 -2.9375 0 0
M  V30 13 C 0.847983 -3.42708 0 0
M  V30 14 O 0.847983 -4.40625 0 0
M  V30 15 C -4.34837e-16 -4.89583 0 0
M  V30 16 C 0 -5.875 0 0
M  V30 17 C -0.847983 -6.36458 0 0
M  V30 18 C -1.69597 -5.875 0 0
M  V30 19 C -1.69597 -4.89583 0 0
M  V30 20 C -0.847983 -4.40625 0 0
M  V30 21 O -2.54395 -4.40625 0 0
M  V30 22 O -0.847983 -7.34375 0 0
M  V30 23 C 1.69597 -2.9375 0 0
M  V30 24 C 1.69597 -1.95833 0 0
M  V30 25 C 2.54395 -1.46875 0 0
M  V30 26 C 3.39193 -1.95833 0 0
M  V30 27 C 3.39193 -2.9375 0 0
M  V30 28 C 2.54395 -3.42708 0 0
M  V30 29 O 4.23992 -1.46875 0 0
M  V30 30 O 2.54395 -0.489583 0 0
M  V30 31 O 1.08709e-16 -1.95833 0 0
M  V30 32 O -3.39193 -3.91667 0 0
M  V30 33 O -5.0879 -0.979167 0 0
M  V30 34 C -0.847983 0.489583 0 0
M  V30 35 C -0.847983 1.46875 0 0
M  V30 36 C -1.84806e-15 1.95833 0 0
M  V30 37 C 0.847983 1.46875 0 0
M  V30 38 C 0.847983 0.489583 0 0
M  V30 39 C 0 -0 0 0
M  V30 40 O 1.69597 1.95833 0 0
M  V30 41 O -2.39161e-15 2.9375 0 0
M  V30 42 O -2.54395 1.46875 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 2 9 10
M  V30 15 1 9 32
M  V30 16 1 10 11
M  V30 17 1 11 20
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 31
M  V30 21 1 13 14
M  V30 22 1 13 23
M  V30 23 1 14 15
M  V30 24 1 15 20
M  V30 25 2 15 16
M  V30 26 1 16 17
M  V30 27 2 17 18
M  V30 28 1 17 22
M  V30 29 1 18 19
M  V30 30 2 19 20
M  V30 31 1 19 21
M  V30 32 1 23 28
M  V30 33 2 23 24
M  V30 34 1 24 25
M  V30 35 2 25 26
M  V30 36 1 25 30
M  V30 37 1 26 27
M  V30 38 1 26 29
M  V30 39 2 27 28
M  V30 40 1 34 39
M  V30 41 2 34 35
M  V30 42 1 35 36
M  V30 43 2 36 37
M  V30 44 1 36 41
M  V30 45 1 37 38
M  V30 46 1 37 40
M  V30 47 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
长穗地榆	-	-
长叶地榆	-	-
大腹皮	Areca Catechu L.	-
地榆	Root of Garden Burnet	Radix Sanguisorbae
粉红色西番莲	-	-
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae
金荞麦	Wild Buckwheat Rhizome	Rhizoma Fagopyri Cymosi
枇杷叶	Loquat Leaf	Folium Eriobotryae

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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