CAS号:164991-86-0-苔黑酚龙胆二糖苷 - Orcinol gentiobioside-科华智慧

1. 主信息

英文名:	Orcinol gentiobioside
中文名:	苔黑酚龙胆二糖苷
CAS编号:	164991-86-0
化学分子式：	C₁₉H₂₈O₁₂
化学分子量：	448.4 g/mol
SMILES：	CC1=CC(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
来源：	仙茅
结构类型：	简单酚类化合物
其它名称或标识：	1-O-glucopyranosyl-1-6-glucopyranosyloxy-3-hydroxy-5-methylbenzene anacardoside

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%	512	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 59 61 0 1 0 0 0 0 0999 V2000 -1.1983 1.1027 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 0.5383 -0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 0.1927 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 4.1970 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 5.0154 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -2.4086 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 -3.4935 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 0.3998 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 -1.6051 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 2.8330 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 2.4789 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 -3.0037 -0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 1.9190 -0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6186 3.3978 0.0454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0782 3.6967 -0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7948 -1.7011 0.1370 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2237 -2.1815 0.3914 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6513 -0.2065 0.4236 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2443 -1.2624 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0200 2.6969 0.3739 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9612 0.2029 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1186 1.5720 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 1.2582 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8944 1.1469 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -0.8632 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -1.7100 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 -1.2917 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 -2.9980 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 -2.5798 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 -3.4330 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -3.9103 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 1.6557 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 3.6766 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 3.7039 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -1.9278 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 -2.2622 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -0.0071 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 -1.4195 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 2.9153 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 0.3899 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 1.7729 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 2.1763 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.9977 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 1.0500 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 0.9692 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 3.9514 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 5.6236 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -2.2231 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -4.0629 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -1.4580 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 2.6407 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 2.6236 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 -1.3899 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 -0.6253 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -4.4362 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -4.9549 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -3.6347 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -3.8544 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2896 -3.9174 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 15 1 0 0 0 0 5 47 1 0 0 0 0 6 16 1 0 0 0 0 6 48 1 0 0 0 0 7 17 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 50 1 0 0 0 0 10 20 1 0 0 0 0 10 51 1 0 0 0 0 11 24 1 0 0 0 0 11 52 1 0 0 0 0 12 29 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C19H28O12/c1-7-2-8(21)4-9(3-7)29-19-17(27)15(25)13(23)11(31-19)6-28-18-16(26)14(24)12(22)10(5-20)30-18/h2-4,10-27H,5-6H2,1H3/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1

4.3 InChlKey

XZPNBJLXZMBECP-SKYGPZSASA-N

4.4 Canonical SMILES

CC1=CC(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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 31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 -2.5 0 0
M  V30 2 C 6.9282 -3 0 0
M  V30 3 C 6.9282 -4 0 0
M  V30 4 C 6.06218 -4.5 0 0
M  V30 5 C 5.19615 -4 0 0
M  V30 6 C 5.19615 -3 0 0
M  V30 7 C 6.06218 -2.5 0 0
M  V30 8 O 4.33013 -2.5 0 0
M  V30 9 C 3.4641 -3 0 0
M  V30 10 C 3.4641 -4 0 0
M  V30 11 C 2.59808 -4.5 0 0
M  V30 12 C 1.73205 -4 0 0
M  V30 13 C 1.73205 -3 0 0
M  V30 14 O 2.59808 -2.5 0 0
M  V30 15 C 0.866025 -2.5 0 0
M  V30 16 O 0.866025 -1.5 0 0
M  V30 17 C -2.77556e-16 -1 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -1.73205 -1 0 0
M  V30 20 C -1.73205 7.77156e-16 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 O -1.73205 2 0 0
M  V30 25 O -2.59808 0.5 0 0
M  V30 26 O -2.59808 -1.5 0 0
M  V30 27 O -0.866025 -2.5 0 0
M  V30 28 O 0.866025 -4.5 0 0
M  V30 29 O 2.59808 -5.5 0 0
M  V30 30 O 4.33013 -4.5 0 0
M  V30 31 O 6.06218 -5.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 31
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 8
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 30
M  V30 15 1 11 12
M  V30 16 1 11 29
M  V30 17 1 12 13
M  V30 18 1 12 28
M  V30 19 1 13 14
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 22
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 18 27
M  V30 27 1 19 20
M  V30 28 1 19 26
M  V30 29 1 20 21
M  V30 30 1 20 25
M  V30 31 1 21 22
M  V30 32 1 21 23
M  V30 33 1 23 24
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