CAS号:126239-77-8-王百合苷H - Regaloside H-科华智慧

1. 主信息

英文名:	Regaloside H
中文名:	王百合苷H
CAS编号:	126239-77-8
化学分子式：	C₁₈H₂₄O₁₀
化学分子量：	400.4 g/mol
SMILES：	C1=CC(=CC=C1C=CC(=O)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)O
来源：	-
结构类型：	简单苯丙素类
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	2560	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 52 53 0 1 0 0 0 0 0999 V2000 4.1817 0.3522 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.6037 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 -3.6491 -0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 -2.5881 0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -2.1994 -0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 1.6063 1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 1.8145 -0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 4.2917 -1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 2.3479 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2423 -2.3378 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -2.5110 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3089 -1.7904 -0.1306 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8228 -1.5967 -0.5155 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2305 -0.4283 0.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8964 -0.2350 0.1751 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5278 0.3592 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 1.6922 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 2.5905 -0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0610 3.1560 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 1.7857 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.9405 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 0.7487 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -0.0600 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 -1.0101 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1247 0.1244 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 -1.7756 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2408 -0.6410 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1531 -1.5910 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -2.9009 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -1.6693 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -1.4751 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -0.5434 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 -0.3532 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 -0.1714 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7394 0.5597 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 -3.3336 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 -2.6902 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.3150 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 2.2682 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 1.2965 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 3.4285 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 2.0920 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 3.4921 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 2.4259 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 4.6314 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 0.5223 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 1.2152 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -1.2024 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 0.8611 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 -2.5174 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1730 -0.4874 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9863 -2.0785 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 45 1 0 0 0 0 9 20 2 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R)-1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C18H24O10/c19-7-12(27-14(22)6-3-10-1-4-11(21)5-2-10)9-26-18-17(25)16(24)15(23)13(8-20)28-18/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13-,15-,16+,17-,18-/m1/s1

4.3 InChlKey

WYSRAMKKFNDRPR-BFQBLSCMSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=O)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)O[C@H](CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -6.88338e-15 0 0
M  V30 2 C -3.4641 -1 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -5.19615 -1 0 0
M  V30 5 C -5.19615 -7.99361e-15 0 0
M  V30 6 C -4.33013 0.5 0 0
M  V30 7 C -4.33013 1.5 0 0
M  V30 8 C -3.4641 2 0 0
M  V30 9 C -2.59808 1.5 0 0
M  V30 10 O -2.59808 0.5 0 0
M  V30 11 O -1.73205 2 0 0
M  V30 12 C -0.866025 1.5 0 0
M  V30 13 C -0.866025 0.5 0 0
M  V30 14 O -1.73205 -2.22045e-15 0 0
M  V30 15 C -3.33067e-15 2 0 0
M  V30 16 O 0.866025 1.5 0 0
M  V30 17 C 0.866025 0.5 0 0
M  V30 18 C 1.73205 4.66294e-15 0 0
M  V30 19 C 1.73205 -1 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C 3.05311e-15 -1 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 O -0.866025 -2.5 0 0
M  V30 25 O 0.866025 -2.5 0 0
M  V30 26 O 2.59808 -1.5 0 0
M  V30 27 O 2.59808 0.5 0 0
M  V30 28 O -4.33013 -2.5 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 28
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 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 15
M  V30 16 1 13 14
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 17 22
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 18 27
M  V30 23 1 19 20
M  V30 24 1 19 26
M  V30 25 1 20 21
M  V30 26 1 20 25
M  V30 27 1 21 22
M  V30 28 1 21 23
M  V30 29 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