CAS号:23567-23-9-原花青素B3 - Procyanidin B3-科华智慧

1. 主信息

英文名:	Procyanidin B3
中文名:	原花青素B3
CAS编号:	23567-23-9
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
结构类型：	花色素类
其它名称或标识：	procyanidin B-3 procyanidin B3

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%	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 68 73 0 1 0 0 0 0 0999 V2000 -1.4464 0.4826 1.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.2925 -0.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 3.3885 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -2.8880 -3.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 3.8459 0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 1.2693 -2.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 1.2472 2.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -2.0594 4.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 0.3047 -2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5812 2.1288 -1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -4.7847 1.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -5.2174 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 1.9508 0.8326 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3818 2.0627 0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1023 1.7519 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 1.7934 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9383 0.8947 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 0.6092 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.4187 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -1.9073 -2.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9927 -1.3013 -1.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2522 -0.8059 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 0.2266 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 2.7226 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 1.8808 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 0.5855 2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 1.4058 -1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 2.5517 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -2.3509 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -0.7762 3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -0.4024 3.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 1.0454 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -1.0896 3.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 2.7964 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 -3.0961 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.5656 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 1.1260 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 2.8771 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 2.0418 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -4.0614 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.5308 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -4.2785 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 2.8865 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 1.3921 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 2.5299 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -2.3810 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -0.8317 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -0.5405 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -1.1929 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 3.3154 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 4.0061 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -1.3008 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -0.6421 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.3189 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 3.4538 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -3.2354 -3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -2.9216 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -1.9899 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 4.2069 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 2.0465 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 0.8966 3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 3.5950 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -3.6888 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -2.4299 4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 0.4957 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 2.8151 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 -4.4941 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -5.2277 -0.3498 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,3S,4S)-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-AVFWISQGSA-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
槟榔	areca seed	semen arecae
薄荷	Mentha, Peppermint	herba Menthae
赤小豆	Rice Bean	Semen Phaseoli
红花鹿蹄草	Redflower Pyrola	Pyrola incarnata
猴枣	Macacae Calcalus Gasteris	-
金樱子	fruit of Cherokee Rose	Fructus Rosae laevigatae
鹿衔草	all-grass Chinese pyrola	herba pyrolae chinensis
落花生	Peanut	Arachis hypogaea
落叶松	Dahurian Larch	Larix gmelini
粘委陵菜	ViscoseCinquefoil	Potentilla viscosa

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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