CAS号:77029-83-5-竹红菌甲素 - Hypocrellin a-科华智慧

1. 主信息

英文名:	Hypocrellin a
中文名:	竹红菌甲素
CAS编号:	77029-83-5
化学分子式：	C₃₀H₂₆O₁₀
化学分子量：	546.5 g/mol
SMILES：	CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
来源：	-
结构类型：	-
其它名称或标识：	1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-1H-cyclohepta(ghi)perylene-5,12-dione hypocrellin hypocrellin A

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%	576	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1024	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 66 71 0 1 0 0 0 0 0999 V2000 4.4767 0.3154 1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -2.8476 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 4.1660 0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -4.6591 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 1.5469 -2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 4.8698 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 -1.8148 1.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -0.3804 -1.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -5.1588 0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 4.1256 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 0.9565 0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0025 -0.1089 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4283 1.4907 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -0.5783 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.0344 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 0.8000 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 1.8311 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 -1.5563 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 1.1696 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -1.1649 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 0.1723 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 2.1135 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -2.4036 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -2.9245 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 2.5432 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 3.1829 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 0.4413 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -3.3446 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 3.5420 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -2.2070 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 0.6064 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -3.9665 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 2.9565 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 -0.4278 -3.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -3.5093 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 1.8946 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 -2.9662 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 4.5810 2.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 -1.7070 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 -0.5456 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -0.7000 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 2.3209 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 0.7503 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 2.6980 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 2.8141 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 1.7312 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 0.9680 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 0.0848 -4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -1.3702 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -0.6172 -3.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 -4.2618 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 2.1986 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -5.1890 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 5.3888 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -2.7404 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -2.2819 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -3.9950 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 3.7932 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 5.4572 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 4.8644 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -2.6785 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -1.3467 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -0.9836 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 0.3579 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.8254 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 -1.3579 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 23 1 0 0 0 0 2 37 1 0 0 0 0 3 26 1 0 0 0 0 3 38 1 0 0 0 0 4 28 1 0 0 0 0 4 53 1 0 0 0 0 5 27 2 0 0 0 0 6 29 1 0 0 0 0 6 54 1 0 0 0 0 7 30 1 0 0 0 0 7 39 1 0 0 0 0 8 31 1 0 0 0 0 8 40 1 0 0 0 0 9 32 2 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 29 2 0 0 0 0 27 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 34 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione

4.2 InChl

InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,34-36H,9H2,1-6H3

4.3 InChlKey

VANSZAOQCMTTPB-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.92143 4.97553 0 0
M  V30 2 C 1.01377 4.59956 0 0
M  V30 3 O 0.234336 5.19764 0 0
M  V30 4 C 0.885532 3.62551 0 0
M  V30 5 C 1.49871 3.27149 0 0
M  V30 6 C 1.49363 2.28417 0 0
M  V30 7 C 0.644036 1.79116 0 0
M  V30 8 C 0.0308621 2.14518 0 0
M  V30 9 C -0.15239 2.82909 0 0
M  V30 10 C 0.201626 3.44226 0 0
M  V30 11 C 0.0733902 4.41631 0 0
M  V30 12 O -0.706041 3.81823 0 0
M  V30 13 C -0.485791 1.74692 0 0
M  V30 14 C -0.49655 1.09468 0 0
M  V30 15 C 0.00668563 0.679601 0 0
M  V30 16 C 0.64497 0.814249 0 0
M  V30 17 C 1.49211 0.325155 0 0
M  V30 18 C 2.34843 0.807133 0 0
M  V30 19 C 2.34076 1.79507 0 0
M  V30 20 C 3.2031 2.28746 0 0
M  V30 21 C 4.05529 1.79545 0 0
M  V30 22 O 4.8204 2.23494 0 0
M  V30 23 C 4.05099 0.821159 0 0
M  V30 24 C 3.20062 0.315118 0 0
M  V30 25 O 3.20711 -0.66889 0 0
M  V30 26 C 4.1811 -0.80913 0 0
M  V30 27 C 3.19251 3.27035 0 0
M  V30 28 C 2.34538 3.75944 0 0
M  V30 29 O 2.33893 4.73663 0 0
M  V30 30 C 1.48943 5.21964 0 0
M  V30 31 O 3.96143 3.72107 0 0
M  V30 32 C 1.19122 -0.284244 0 0
M  V30 33 C 0.527165 -0.428952 0 0
M  V30 34 C 0 -0 0 0
M  V30 35 O -0.889309 -0.417542 0 0
M  V30 36 O 1.79618 -1.05834 0 0
M  V30 37 C 1.42827 -1.96931 0 0
M  V30 38 O -1.38862 0.683069 0 0
M  V30 39 O -1.3638 2.18774 0 0
M  V30 40 C -1.42105 3.16852 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 10
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 2 5 6
M  V30 8 1 6 19
M  V30 9 1 6 7
M  V30 10 1 7 16
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 12
M  V30 17 2 13 14
M  V30 18 1 13 39
M  V30 19 1 14 15
M  V30 20 1 14 38
M  V30 21 1 15 34
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 17 32
M  V30 26 1 18 24
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 1 20 27
M  V30 31 2 21 22
M  V30 32 1 21 23
M  V30 33 2 23 24
M  V30 34 1 24 25
M  V30 35 1 25 26
M  V30 36 2 27 28
M  V30 37 1 27 31
M  V30 38 1 28 29
M  V30 39 1 29 30
M  V30 40 2 32 33
M  V30 41 1 32 36
M  V30 42 1 33 34
M  V30 43 2 34 35
M  V30 44 1 36 37
M  V30 45 1 39 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