CAS号:184686-02-0-Neochlorogenin 6-O-β-D-xylopyranosyl-(1→3)-β-D-quinovopyranoside - (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol-科华智慧

1. 主信息

英文名:	(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol
中文名:	Neochlorogenin 6-O-β-D-xylopyranosyl-(1→3)-β-D-quinovopyranoside
CAS编号:	184686-02-0
化学分子式：	C₃₈H₆₂O₁₂
化学分子量：	710.9 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)C)C)OC1
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	97%	5920	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 112119 0 1 0 0 0 0 0999 V2000 5.5989 -2.1918 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6157 -2.1470 -1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 0.9384 -0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 6.0086 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 -0.6165 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 0.8789 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 -1.6946 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 -2.3816 2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 -1.4706 0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 -1.8412 -2.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9696 -2.8953 -1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8503 -1.4457 0.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 1.0849 0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3763 0.5710 -0.4403 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1403 1.3022 0.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7154 0.1264 -0.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2792 2.8213 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0237 3.6460 0.2264 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9304 -1.1883 -0.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4880 -0.9403 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 2.5594 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 3.4018 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -0.3104 0.2289 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2432 3.0048 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8481 0.7257 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 1.5147 -0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0007 -1.8391 0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7396 0.9733 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 5.1186 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 3.8135 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 3.6536 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 5.9346 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 0.4309 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 5.2650 -0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7278 -2.5598 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 -4.0590 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6244 -3.5406 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 -4.3433 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4548 0.3947 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6075 -0.1923 -0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9035 -4.0252 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 -0.9304 0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7333 -1.1860 1.8986 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8854 -1.8915 1.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9299 -2.1534 2.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8500 -1.2894 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7346 -2.1472 -1.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2190 -1.8863 -1.0321 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5544 -1.0692 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5347 -1.9323 0.4623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4032 0.7602 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 1.1639 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 0.5210 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 2.8915 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -1.4841 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -1.4800 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 -1.2677 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 2.9815 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 2.6441 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 4.4088 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 3.5099 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -0.1229 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 3.0470 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 0.6999 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -0.3203 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 1.4301 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 1.4378 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -0.0657 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 1.4821 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 5.6337 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 5.1301 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 3.3722 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 3.7721 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 4.2052 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 2.6505 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 4.1364 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 6.9331 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 6.1140 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3787 0.3180 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1191 0.0630 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 1.5016 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 5.3011 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7350 -2.1458 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 -2.4158 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8518 -4.5146 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4692 -4.5293 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 -3.9017 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0744 -3.6582 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2860 -5.4121 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.2075 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 5.5761 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -0.8637 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1105 -2.9614 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3019 -4.3025 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4593 -4.5907 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 -0.1846 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -0.3917 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -2.7542 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 1.4883 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -2.9556 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 -2.6007 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -1.6323 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 -1.6223 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9356 -0.2291 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5022 -3.2101 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5331 -0.9290 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6783 -0.0037 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7386 -1.1724 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4913 -2.9701 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6255 -0.8944 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7271 -3.7578 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0161 -1.5062 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 2 37 1 0 0 0 0 3 26 1 0 0 0 0 3 39 1 0 0 0 0 4 34 1 0 0 0 0 4 91 1 0 0 0 0 5 39 1 0 0 0 0 5 43 1 0 0 0 0 6 40 1 0 0 0 0 6 99 1 0 0 0 0 7 42 1 0 0 0 0 7 46 1 0 0 0 0 8 44 1 0 0 0 0 8103 1 0 0 0 0 9 46 1 0 0 0 0 9 49 1 0 0 0 0 10 47 1 0 0 0 0 10110 1 0 0 0 0 11 48 1 0 0 0 0 11111 1 0 0 0 0 12 50 1 0 0 0 0 12112 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 52 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 35 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 32 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 34 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 35 36 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 38 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 38 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 41 1 0 0 0 0 38 89 1 0 0 0 0 39 40 1 0 0 0 0 39 90 1 0 0 0 0 40 42 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 44 1 0 0 0 0 42 96 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46 47 1 0 0 0 0 46104 1 0 0 0 0 47 48 1 0 0 0 0 47105 1 0 0 0 0 48 50 1 0 0 0 0 48106 1 0 0 0 0 49 50 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 50109 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol

4.2 InChl

InChI=1S/C38H62O12/c1-17-6-11-38(46-15-17)18(2)28-27(50-38)14-23-21-13-26(24-12-20(39)7-9-36(24,4)22(21)8-10-37(23,28)5)48-35-32(44)33(29(41)19(3)47-35)49-34-31(43)30(42)25(40)16-45-34/h17-35,39-44H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37-,38+/m0/s1

4.3 InChlKey

SZRYARBVBSFVQW-WYQNDIEYSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)C)C)OC1

4.5 lsomeric SMILES

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)C)OC1

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