CAS号:773899-29-9-(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans-cinnamoyl)-β-D-apiofuranosyl]-β-D-glucoside - 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-[[2-O-[5-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyl]oxy]-2-phenyl--科华智慧

1. 主信息

英文名:	4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-[[2-O-[5-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyl]oxy]-2-phenyl-
中文名:	(2S)-Pinocembrin 7-O-[2''-O-(5'''-O-trans-cinnamoyl)-β-D-apiofuranosyl]-β-D-glucoside
CAS编号:	773899-29-9
化学分子式：	C₃₅H₃₆O₁₄
化学分子量：	680.6 g/mol
SMILES：	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=CC=C6
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≥97%	6320	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 85 90 0 1 0 0 0 0 0999 V2000 3.5067 1.6856 -0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 2.0110 1.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -1.6107 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 4.9035 1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 4.6428 -0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 -0.6948 0.8642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 2.0955 -0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7136 -0.2786 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 3.5649 0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 -3.9820 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -1.7906 1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -4.7283 -1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 4.9571 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -5.3125 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 0.7681 -0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3877 3.9499 1.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0747 3.5456 -0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1897 2.6381 0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7334 0.8716 -0.9726 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7050 -0.2807 -0.7171 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9072 -0.6393 -0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9720 -1.6240 -0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4393 2.6376 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 4.5047 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8983 -2.7787 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -1.5529 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 -1.2663 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 -2.7150 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 -2.1384 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 3.9203 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -3.3129 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -3.6011 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -2.3815 0.5416 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6859 -3.9027 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -4.2653 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 -1.9638 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 2.8241 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 -1.7887 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 -1.7541 2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 2.9417 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4651 -1.4037 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 -1.3695 3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -1.1942 2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 1.9273 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 0.9794 -2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 1.9412 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 0.0192 -3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 0.9810 -2.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1644 0.0199 -3.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.9996 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 2.9710 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 3.2165 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 0.9099 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -0.1291 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -0.8126 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 -1.8296 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 1.9509 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 2.7674 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 5.4594 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 4.6922 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3032 -2.6613 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 -2.8713 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 5.0808 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 5.1989 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1996 2.1253 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2804 -0.4189 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -3.8877 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -0.3637 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -2.9804 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -1.9618 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 -4.3430 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 -4.3401 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 1.9521 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -4.7374 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 -1.9551 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 -1.8964 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 3.8323 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3527 -1.2680 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 -1.2092 4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4641 -0.8953 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 0.9526 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 2.6821 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -0.7275 -3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9386 0.9806 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 -0.7280 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 63 1 0 0 0 0 5 17 1 0 0 0 0 5 64 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 19 1 0 0 0 0 7 65 1 0 0 0 0 8 20 1 0 0 0 0 8 66 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 10 25 1 0 0 0 0 10 67 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 32 1 0 0 0 0 12 74 1 0 0 0 0 13 30 2 0 0 0 0 14 35 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 68 1 0 0 0 0 28 32 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 30 37 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 73 1 0 0 0 0 38 41 1 0 0 0 0 38 75 1 0 0 0 0 39 42 2 0 0 0 0 39 76 1 0 0 0 0 40 44 1 0 0 0 0 40 77 1 0 0 0 0 41 43 2 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 45 81 1 0 0 0 0 46 48 2 0 0 0 0 46 82 1 0 0 0 0 47 49 2 0 0 0 0 47 83 1 0 0 0 0 48 49 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

4.2 InChl

InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2/b12-11+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1

4.3 InChlKey

UKYYHWOZSNNNIL-HCCBDPSZSA-N

4.4 Canonical SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=CC=C6

4.5 lsomeric SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC=CC=C5)O)O)C6=CC=CC=C6

4.6 SDF文件

补充中

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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