CAS号:4670-05-7-茶黄素 - 1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one-科华智慧

1. 主信息

英文名:	1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one
中文名:	茶黄素
CAS编号:	4670-05-7
化学分子式：	C₂₉H₂₄O₁₂
化学分子量：	564.5 g/mol
SMILES：	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O
来源：	-
结构类型：	-
其它名称或标识：	1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one theaflavin theaflavine

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	10mg	HPLC≥95%	800	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	1080	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 65 70 0 1 0 0 0 0 0999 V2000 2.9668 -1.2204 -0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 0.0205 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -0.8421 2.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 1.4086 1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 4.9815 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 3.0238 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -5.2955 1.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9633 -0.5994 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 5.5477 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 5.4562 0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -5.4457 -2.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -4.1879 -1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 -0.4885 0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6331 -0.9765 1.5826 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5895 1.4409 -0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2140 0.9960 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 1.8507 0.6989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2164 -2.4454 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 1.9736 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 2.0893 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 1.2101 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -3.2282 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 1.4967 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -0.2185 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -2.5836 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 3.3223 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -0.7234 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 1.3494 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 3.3313 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 3.6740 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 2.6896 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -4.6291 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 4.4467 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 -1.0597 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 4.3944 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -3.3285 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -2.0589 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -5.3716 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -4.7215 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 -2.3892 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 -2.8894 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -0.6810 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -0.3880 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 1.7069 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 2.9408 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -2.5213 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -2.8757 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 1.7623 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 1.2532 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 0.5874 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 0.5937 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 3.4222 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -1.1463 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -2.8169 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 1.7274 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 -2.4444 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -6.4584 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6065 -3.0427 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 5.5771 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 2.2117 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -6.2531 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6167 -1.3195 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 6.2093 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -4.8348 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -4.3633 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 30 1 0 0 0 0 5 59 1 0 0 0 0 6 31 1 0 0 0 0 6 60 1 0 0 0 0 7 32 1 0 0 0 0 7 61 1 0 0 0 0 8 34 1 0 0 0 0 8 62 1 0 0 0 0 9 35 1 0 0 0 0 9 63 1 0 0 0 0 10 33 2 0 0 0 0 11 39 1 0 0 0 0 11 64 1 0 0 0 0 12 41 1 0 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 28 2 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 32 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 34 2 0 0 0 0 25 36 2 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 37 2 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 35 2 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 34 40 1 0 0 0 0 36 39 1 0 0 0 0 36 54 1 0 0 0 0 37 41 1 0 0 0 0 37 56 1 0 0 0 0 38 39 2 0 0 0 0 38 57 1 0 0 0 0 40 41 2 0 0 0 0 40 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one

4.2 InChl

InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

4.3 InChlKey

IPMYMEWFZKHGAX-ZKSIBHASSA-N

4.4 Canonical SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

4.5 lsomeric SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.447755 -3.39551 0 0
M  V30 2 C -0.175735 -2.61367 0 0
M  V30 3 C 0.189606 -1.6828 0 0
M  V30 4 O 1.17844 -1.53376 0 0
M  V30 5 C 1.80193 -2.31559 0 0
M  V30 6 C 2.79076 -2.16655 0 0
M  V30 7 C 3.41425 -2.94838 0 0
M  V30 8 C 3.04891 -3.87925 0 0
M  V30 9 C 2.06008 -4.02829 0 0
M  V30 10 C 1.43659 -3.24646 0 0
M  V30 11 O 1.69473 -4.95917 0 0
M  V30 12 O 4.40308 -2.79934 0 0
M  V30 13 C -0.433884 -0.900969 0 0
M  V30 14 C -1.40881 -1.12349 0 0
M  V30 15 C -2.19064 -0.5 0 0
M  V30 16 C -2.19064 0.5 0 0
M  V30 17 C -3.05667 1 0 0
M  V30 18 C -3.92269 0.5 0 0
M  V30 19 C -3.92269 -0.5 0 0
M  V30 20 C -3.05667 -1 0 0
M  V30 21 C -3.05667 -2 0 0
M  V30 22 C -2.19064 -2.5 0 0
M  V30 23 C -2.19064 -3.5 0 0
M  V30 24 C -3.05667 -4 0 0
M  V30 25 C -3.05667 -5 0 0
M  V30 26 C -3.92269 -5.5 0 0
M  V30 27 C -4.78872 -5 0 0
M  V30 28 C -4.78872 -4 0 0
M  V30 29 C -3.92269 -3.5 0 0
M  V30 30 O -3.92269 -2.5 0 0
M  V30 31 O -5.65474 -5.5 0 0
M  V30 32 O -2.19064 -5.5 0 0
M  V30 33 O -1.32462 -2 0 0
M  V30 34 O -4.78872 1 0 0
M  V30 35 O -3.05667 2 0 0
M  V30 36 C -1.40881 1.12349 0 0
M  V30 37 O -1.63133 2.09842 0 0
M  V30 38 C -0.433884 0.900969 0 0
M  V30 39 C 0 0 0 0
M  V30 40 O 0.189606 1.6828 0 0
M  V30 41 O -1.16457 -2.76272 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 41
M  V30 5 1 3 4
M  V30 6 1 3 13
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 12
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 13 39
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 36
M  V30 23 2 17 18
M  V30 24 1 17 35
M  V30 25 1 18 19
M  V30 26 1 18 34
M  V30 27 2 19 20
M  V30 28 1 20 21
M  V30 29 1 21 30
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 33
M  V30 33 1 23 24
M  V30 34 1 24 29
M  V30 35 2 24 25
M  V30 36 1 25 26
M  V30 37 1 25 32
M  V30 38 2 26 27
M  V30 39 1 27 28
M  V30 40 1 27 31
M  V30 41 2 28 29
M  V30 42 1 29 30
M  V30 43 2 36 37
M  V30 44 1 36 38
M  V30 45 2 38 39
M  V30 46 1 38 40
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

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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