CAS号:29106-51-2-原花青素B4 - Procyanidin B4-科华智慧

1. 主信息

英文名:	Procyanidin B4
中文名:	原花青素B4
CAS编号:	29106-51-2
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：	-
结构类型：	-
其它名称或标识：	-

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%	2320	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 -1.3343 0.6247 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.4478 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 3.3508 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -2.8201 -1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 3.6138 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 0.7255 -3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 1.1128 2.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -1.8953 4.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 0.4533 -2.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4325 2.4441 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -3.8755 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -5.0047 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 1.8841 0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2102 2.0474 -0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2403 1.5578 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 1.9072 1.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0791 0.8910 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 0.3750 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 0.0656 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.2021 -2.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8759 -1.4571 -1.7902 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1632 -1.2127 -2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 0.3215 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 2.4525 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 2.0485 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 0.5435 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 0.9774 -2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 2.1646 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -2.4065 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.6260 3.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -0.3882 3.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 1.1786 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.9798 3.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 3.0476 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -2.7116 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -2.9725 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 1.3088 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 3.1777 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.3083 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -3.5849 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -3.8456 -1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -4.1517 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 2.8417 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.3336 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 2.6845 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -2.9948 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.9366 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -0.9681 -3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -1.6686 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.8696 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 3.3842 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -1.0782 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 -0.6475 4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 0.3869 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 3.7325 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -3.5881 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -2.2939 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -2.7430 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 4.0328 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 1.4644 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 2.0426 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 3.9607 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 -4.2802 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -2.0187 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5749 0.6875 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9030 3.1864 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -3.4106 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -5.2968 -0.7308 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,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-/m1/s1

4.3 InChlKey

XFZJEEAOWLFHDH-VUGKQVTMSA-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
覆盆子	Rubi Fructus	-
红花鹿蹄草	Redflower Pyrola	Pyrola incarnata
金荞麦	Wild Buckwheat Rhizome	Rhizoma Fagopyri Cymosi
昆明山海棠	Glaucousback Threewingnut	Tripterygium hypoglaucum
落花生	Peanut	Arachis hypogaea
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