CAS号:111466-29-6-原花青素A4 - CID 25143853-科华智慧

1. 主信息

英文名:	CID 25143853
中文名:	原花青素A4
CAS编号:	111466-29-6
化学分子式：	C₃₀H₂₄O₁₃
化学分子量：	592.5 g/mol
SMILES：	C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)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≥98%	2240	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 67 73 0 1 0 0 0 0 0999 V2000 -2.4335 1.0841 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -1.2604 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 0.7486 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -1.4110 1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 2.8787 -0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 4.3657 -2.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 -2.0289 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -4.7388 -3.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -1.9952 1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 2.7521 1.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9324 0.5372 1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 -2.1838 0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 -1.4325 3.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -0.3947 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6959 -0.2659 1.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6972 -0.1117 -0.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0548 0.8883 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 -1.5679 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 1.5304 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 1.4206 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -1.9104 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 0.0632 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 2.6029 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 3.1923 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 2.5931 -0.4241 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5863 1.0764 -0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9397 2.6949 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 3.2274 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -2.2974 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -2.9765 -2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 1.3403 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 -1.0547 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 0.4034 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -3.3602 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -3.6994 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1934 -0.8954 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.4995 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 0.3817 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -0.5926 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 0.7806 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 -1.2114 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 0.1615 2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 -0.8344 2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.5542 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 0.6116 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 3.0138 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 4.2802 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 3.0578 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 0.6390 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 3.1832 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -1.4698 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -3.2398 -2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 2.2209 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -2.0555 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -3.9349 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 3.8457 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 4.6511 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -2.6382 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -0.8888 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 1.5462 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -4.8333 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 0.4629 3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4664 -2.7910 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 3.4011 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0943 1.4875 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -2.3123 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -1.0446 4.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 51 1 0 0 0 0 5 25 1 0 0 0 0 5 56 1 0 0 0 0 6 28 1 0 0 0 0 6 57 1 0 0 0 0 7 29 1 0 0 0 0 7 58 1 0 0 0 0 8 35 1 0 0 0 0 8 61 1 0 0 0 0 9 36 1 0 0 0 0 9 63 1 0 0 0 0 10 37 1 0 0 0 0 10 64 1 0 0 0 0 11 38 1 0 0 0 0 11 65 1 0 0 0 0 12 41 1 0 0 0 0 12 66 1 0 0 0 0 13 43 1 0 0 0 0 13 67 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 29 2 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 33 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 37 1 0 0 0 0 31 53 1 0 0 0 0 32 36 2 0 0 0 0 32 54 1 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 39 41 1 0 0 0 0 39 59 1 0 0 0 0 40 42 2 0 0 0 0 40 60 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

4.2 InChl

InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2

4.3 InChlKey

WODBGULXKVZGQF-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.65975 -2.87377 0 0
M  V30 2 C 0.829912 -2.39483 0 0
M  V30 3 C 0.829768 -1.4367 0 0
M  V30 4 O 1.65946 -0.957514 0 0
M  V30 5 C 2.48929 -1.43645 0 0
M  V30 6 C 2.48944 -2.39458 0 0
M  V30 7 C 3.31927 -2.87352 0 0
M  V30 8 C 4.14896 -2.39433 0 0
M  V30 9 C 4.14882 -1.4362 0 0
M  V30 10 C 3.31898 -0.957265 0 0
M  V30 11 C 3.31879 0.000657024 0 0
M  V30 12 C 4.14844 0.47964 0 0
M  V30 13 C 4.97799 0.000987756 0 0
M  V30 14 O 4.97818 -0.956934 0 0
M  V30 15 O 4.97779 0.958622 0 0
M  V30 16 C 4.14825 1.43756 0 0
M  V30 17 C 4.14801 2.39569 0 0
M  V30 18 C 3.31813 2.87455 0 0
M  V30 19 C 2.48848 2.39528 0 0
M  V30 20 C 2.48872 1.43715 0 0
M  V30 21 C 3.3186 0.958292 0 0
M  V30 22 O 1.65929 0.958001 0 0
M  V30 23 O 3.31789 3.83243 0 0
M  V30 24 C 5.80745 -0.477614 0 0
M  V30 25 C 6.46798 0.21575 0 0
M  V30 26 C 7.39872 -0.00961068 0 0
M  V30 27 C 7.66893 -0.928335 0 0
M  V30 28 C 7.00839 -1.6217 0 0
M  V30 29 C 6.07765 -1.39634 0 0
M  V30 30 O 7.27859 -2.54042 0 0
M  V30 31 O 8.59967 -1.1537 0 0
M  V30 32 O 8.05926 0.683753 0 0
M  V30 33 O 4.14819 1.43755 0 0
M  V30 34 O 3.31942 -3.8314 0 0
M  V30 35 C 0.000143716 -0.957885 0 0
M  V30 36 C -0.829337 -1.43695 0 0
M  V30 37 C -1.65896 -0.958133 0 0
M  V30 38 C -1.6591 -0.000248923 0 0
M  V30 39 C -0.829624 0.478818 0 0
M  V30 40 C 0 -0 0 0
M  V30 41 O -2.48873 0.478569 0 0
M  V30 42 O -2.48844 -1.4372 0 0
M  V30 43 O 0.000431184 -2.8739 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 43
M  V30 5 1 3 4
M  V30 6 1 3 35
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 34
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 1 11 21
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 33
M  V30 21 1 13 14
M  V30 22 1 13 15
M  V30 23 1 13 24
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 2 16 17
M  V30 27 1 17 18
M  V30 28 2 18 19
M  V30 29 1 18 23
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 22
M  V30 33 1 24 29
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 26 32
M  V30 38 1 27 28
M  V30 39 1 27 31
M  V30 40 2 28 29
M  V30 41 1 28 30
M  V30 42 1 35 40
M  V30 43 2 35 36
M  V30 44 1 36 37
M  V30 45 2 37 38
M  V30 46 1 37 42
M  V30 47 1 38 39
M  V30 48 1 38 41
M  V30 49 2 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