CAS号:20315-25-7-原花青素B1 - Procyanidin B1-科华智慧

1. 主信息

英文名:	Procyanidin B1
中文名:	原花青素B1
CAS编号:	20315-25-7
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：	葡萄锁阳槟榔肉桂乌药
结构类型：	花色素类
其它名称或标识：	procyanidin B1

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≥95%	1080	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	3040	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 3.3403 0.5985 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.0199 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -1.0892 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 -0.6953 2.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.4664 1.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 2.1380 4.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 3.4699 -1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 4.9982 -2.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -4.1393 2.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -5.1978 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 0.0776 -2.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 -2.6532 -3.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 0.8861 -0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2347 -0.4615 -0.3963 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0385 1.2142 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.2613 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3274 1.9826 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 0.7321 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 1.0518 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 0.0862 1.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0906 -0.7593 1.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1035 0.5527 3.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 1.7778 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 1.9944 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -1.5840 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 3.2239 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 1.8274 3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.2977 3.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -1.2634 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 2.7871 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 4.2350 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -2.2656 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 4.0157 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -2.1130 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 -0.3548 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 -2.6328 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -3.4805 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -3.3278 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -4.0116 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -0.8181 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -3.0962 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -2.1889 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 0.7659 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -1.1495 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 0.2128 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 0.9636 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -1.6275 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.2724 3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 1.3353 3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 2.9019 3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.5318 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 2.6164 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 5.1891 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -1.8517 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -1.6028 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -0.1335 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 0.7146 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -3.3516 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 2.9855 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 2.6778 5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.6562 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -3.7373 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8068 -4.1665 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 5.7788 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -3.6241 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -5.5299 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 0.9786 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0198 -3.6253 -3.4145 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,3S)-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+/m0/s1

4.3 InChlKey

XFZJEEAOWLFHDH-UKWJTHFESA-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
扁豆花	flower of Hyacinth Dolichos	Flos Dolichoris
槟榔	areca seed	semen arecae
薄荷	Mentha, Peppermint	herba Menthae
赤豆	Assuki Bean	Vigna angularis
赤小豆	Rice Bean	Semen Phaseoli
大腹皮	Areca Catechu L.	-
单子山楂	Common Hawthorn	Crataegus monogyna
倒捻子	Mangosteen	Garcinia mangostana
短毛金线草根	Shorthairy Antenoron	Antenoron neofiliforme
蹲野桂皮	Obtuseleaf Cassia Bark, Wild Cinnamon Bark	Cinnamomum bejolghota

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7. 相关靶点

基因靶点	靶点位置	参考文献
HIF1A	14q23.2	31101057
HSP90AA1	14q32.31	31101057
PKM	15q23	31101057

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8. 相关疾病

疾病名称	疾病类型	参考文献
Liver neoplasms	group	31101057

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