CAS号:36451-14-6-新茶黄素 - Neotheaflavin-科华智慧

1. 主信息

英文名:	Neotheaflavin
中文名:	新茶黄素
CAS编号:	36451-14-6
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：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	2800	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	6240	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 -2.1972 1.6876 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -0.8991 -0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 0.3793 2.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -0.1211 2.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -4.2145 -1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -2.0190 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 5.4877 2.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 0.3881 1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 -5.8504 0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 -4.8955 -1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 6.0680 -2.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 1.6392 -2.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 0.7999 0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4907 1.2840 1.7113 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2674 -1.8653 0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4106 -0.5724 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -1.3069 1.7738 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9228 2.6601 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -1.6790 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -2.3002 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -0.9534 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 3.5524 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 -1.4306 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 -0.2761 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 3.0230 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -2.9093 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -0.2931 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 -0.6903 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -3.6741 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 -3.0210 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -1.9152 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 4.9360 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 -4.1427 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 0.3702 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -4.5228 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 3.8698 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 0.3612 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 5.7789 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 5.2460 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 1.0108 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.0098 -1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 0.8229 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 1.3584 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -2.7253 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -2.0299 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 2.5644 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 3.0961 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -1.8717 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -0.3015 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -0.4570 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 0.1714 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -4.0695 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 0.7285 3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 3.4494 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 0.1677 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 0.3559 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 6.8528 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 1.5151 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -4.9391 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1043 -1.1528 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 6.4515 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4245 0.8788 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -6.2825 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 5.5308 -3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 1.5381 -3.6372 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-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3S)-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-WCQFOESSSA-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