CAS号:78281-02-4-羟基红花黄色素A - Hydroxysafflor Yellow A-科华智慧

1. 主信息

英文名:	Hydroxysafflor Yellow A
中文名:	羟基红花黄色素A
CAS编号:	78281-02-4
化学分子式：	C₂₇H₃₂O₁₆
化学分子量：	612.5 g/mol
SMILES：	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	红花
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	hydroxy safflower yellow pigment A hydroxysafflor yellow 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	20mg	HPLC≥98%	200	点击购买	2-8℃	现货	-
科华智慧	500mg	90%	2240	点击购买	2-8℃	现货	-
科华智慧	1g	90%	3840	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 75 78 0 1 0 0 0 0 0999 V2000 0.2903 1.7728 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -1.2350 -0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 1.5196 2.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 3.9251 2.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 5.3005 0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 4.9544 -2.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -1.5432 2.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -3.5563 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -2.7331 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 0.8648 2.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 0.1846 1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -2.2330 -0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 1.0876 -3.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -0.5507 -3.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -2.5291 -1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5035 -0.5220 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 2.2688 0.7174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0354 1.0748 1.6664 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0287 3.3427 1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0671 4.4562 0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2125 3.8871 -1.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1805 2.7821 -1.6005 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2101 -0.8672 0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7208 -1.9809 1.4237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7475 -0.6021 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 0.4689 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -2.3581 1.0826 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3473 -2.5941 -0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7686 -1.4244 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0552 0.1021 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 -1.2253 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -0.9440 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 2.0972 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -1.6700 -2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -1.5554 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -1.2362 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -1.8101 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 -1.4726 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8806 -0.8319 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -1.7939 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2123 -0.5123 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8641 -1.4744 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2041 -0.8337 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 2.7042 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 2.9370 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 5.0940 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 3.5003 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 3.1866 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 0.0618 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -2.8699 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -1.5931 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -3.5351 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 -0.4946 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 2.8064 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 1.6153 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 2.1077 2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 4.2900 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -2.5503 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8539 -1.8037 -3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 4.7680 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 5.2770 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.7278 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 -4.2617 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1729 -1.8880 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -2.4084 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 0.6590 -3.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -0.7306 -4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 -0.2975 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.4716 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 -2.6745 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -0.5857 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 -2.2918 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4723 -0.0182 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 -1.7297 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0526 -0.8164 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 19 1 0 0 0 0 4 57 1 0 0 0 0 5 20 1 0 0 0 0 5 60 1 0 0 0 0 6 21 1 0 0 0 0 6 61 1 0 0 0 0 7 24 1 0 0 0 0 7 62 1 0 0 0 0 8 27 1 0 0 0 0 8 63 1 0 0 0 0 9 28 1 0 0 0 0 9 64 1 0 0 0 0 10 26 2 0 0 0 0 11 30 2 0 0 0 0 12 31 1 0 0 0 0 12 65 1 0 0 0 0 13 33 1 0 0 0 0 13 66 1 0 0 0 0 14 34 1 0 0 0 0 14 67 1 0 0 0 0 15 35 1 0 0 0 0 15 69 1 0 0 0 0 16 43 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 33 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 35 2 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

4.2 InChl

InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1

4.3 InChlKey

IAVUBSCVWHLRGE-UXEKTNMQSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 -2.5 0 0
M  V30 2 C -6.9282 -3 0 0
M  V30 3 C -7.79423 -2.5 0 0
M  V30 4 C -7.79423 -1.5 0 0
M  V30 5 C -6.9282 -1 0 0
M  V30 6 C -6.06218 -1.5 0 0
M  V30 7 C -5.19615 -1 0 0
M  V30 8 C -5.19615 4.44089e-15 0 0
M  V30 9 C -4.33013 0.5 0 0
M  V30 10 C -3.4641 2.66454e-15 0 0
M  V30 11 C -2.59808 0.5 0 0
M  V30 12 C -1.73205 1.11022e-15 0 0
M  V30 13 C -1.73205 -1 0 0
M  V30 14 O -0.866025 -1.5 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -3.4641 -1 0 0
M  V30 17 O -4.33013 -1.5 0 0
M  V30 18 C -3.09808 -2.36603 0 0
M  V30 19 C -2.59808 -3.23205 0 0
M  V30 20 C -3.09808 -4.09808 0 0
M  V30 21 C -4.09808 -4.09808 0 0
M  V30 22 C -4.59808 -3.23205 0 0
M  V30 23 O -4.09808 -2.36603 0 0
M  V30 24 C -5.59808 -3.23205 0 0
M  V30 25 O -6.09808 -4.09808 0 0
M  V30 26 O -4.59808 -4.9641 0 0
M  V30 27 O -2.59808 -4.9641 0 0
M  V30 28 O -1.59808 -3.23205 0 0
M  V30 29 O -2.09808 -2.36603 0 0
M  V30 30 C -0.866025 0.5 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 C -1.11022e-15 2 0 0
M  V30 33 C 0.866025 1.5 0 0
M  V30 34 C 0.866025 0.5 0 0
M  V30 35 O -0 -0 0 0
M  V30 36 C 1.73205 1.55431e-15 0 0
M  V30 37 O 2.59808 0.5 0 0
M  V30 38 O 1.73205 2 0 0
M  V30 39 O -1.33227e-15 3 0 0
M  V30 40 O -1.73205 2 0 0
M  V30 41 O -2.59808 1.5 0 0
M  V30 42 O -4.33013 1.5 0 0
M  V30 43 O -8.66025 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 43
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 42
M  V30 13 1 10 16
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 41
M  V30 17 1 12 13
M  V30 18 1 12 30
M  V30 19 2 13 14
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 1 15 18
M  V30 23 1 15 29
M  V30 24 2 16 17
M  V30 25 1 18 23
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 19 28
M  V30 29 1 20 21
M  V30 30 1 20 27
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 22 24
M  V30 35 1 24 25
M  V30 36 1 30 35
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 1 31 40
M  V30 40 1 32 33
M  V30 41 1 32 39
M  V30 42 1 33 34
M  V30 43 1 33 38
M  V30 44 1 34 35
M  V30 45 1 34 36
M  V30 46 1 36 37
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