CAS号:114420-67-6-王百合苷B - Regaloside B-科华智慧

1. 主信息

英文名:	Regaloside B
中文名:	王百合苷B
CAS编号:	114420-67-6
化学分子式：	C₂₀H₂₆O₁₁
化学分子量：	442.4 g/mol
SMILES：	CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)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%	1200	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1920	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 57 58 0 1 0 0 0 0 0999 V2000 -3.7036 -0.4515 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -0.3817 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 -2.6777 1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -0.1030 0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -3.2204 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 1.9040 -2.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -0.4236 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 2.3881 0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -2.2982 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 4.0448 1.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6163 0.8783 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -1.6508 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8666 -0.7908 -0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8935 -2.2727 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8686 0.2139 -0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9913 -1.2056 -0.4291 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4682 0.9957 -2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 0.1148 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1262 -0.8957 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 1.4702 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 3.6479 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -1.2287 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 4.4990 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -0.5769 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -1.1811 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -0.6398 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 0.7138 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 -1.4950 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3055 1.2265 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2704 -0.9823 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 0.3784 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -1.0429 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -1.4365 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 -2.8162 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 0.9393 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -1.7255 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 0.3245 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 1.5655 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 0.2750 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 -2.2448 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4894 0.2968 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -2.7361 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 -1.8738 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -1.0310 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 1.8694 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 1.3685 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 2.3874 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 5.5009 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9453 4.0656 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 4.5813 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 0.3692 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -2.1447 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 1.4140 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -2.5575 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 2.2891 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -1.6479 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5287 1.8353 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 47 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 21 2 0 0 0 0 11 31 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15?,17?,18?,19?,20?/m0/s1

4.3 InChlKey

YQKQOLPNKNHLBO-KRJCNZRASA-N

4.4 Canonical SMILES

CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.10862e-15 -5 0 0
M  V30 2 C -0.866025 -4.5 0 0
M  V30 3 O -1.73205 -5 0 0
M  V30 4 O -0.866025 -3.5 0 0
M  V30 5 C -2.66454e-15 -3 0 0
M  V30 6 C -2.22045e-15 -2 0 0
M  V30 7 C -0.866025 -1.5 0 0
M  V30 8 O -1.73205 -2 0 0
M  V30 9 C -2.59808 -1.5 0 0
M  V30 10 O -3.4641 -2 0 0
M  V30 11 C -2.59808 -0.5 0 0
M  V30 12 C -3.4641 -5.77316e-15 0 0
M  V30 13 C -4.33013 -0.5 0 0
M  V30 14 C -5.19615 -9.32587e-15 0 0
M  V30 15 C -6.06218 -0.5 0 0
M  V30 16 C -6.06218 -1.5 0 0
M  V30 17 C -5.19615 -2 0 0
M  V30 18 C -4.33013 -1.5 0 0
M  V30 19 O -6.9282 -2 0 0
M  V30 20 O 0.866025 -1.5 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 1.73205 -1.9984e-15 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 C 0.866025 1.5 0 0
M  V30 25 C -8.88178e-16 1 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 O -0.866025 2.5 0 0
M  V30 29 O 0.866025 2.5 0 0
M  V30 30 O 2.59808 1.5 0 0
M  V30 31 O 2.59808 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 20
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 1 16 19
M  V30 20 2 17 18
M  V30 21 1 20 21
M  V30 22 1 21 26
M  V30 23 1 21 22
M  V30 24 1 22 23
M  V30 25 1 22 31
M  V30 26 1 23 24
M  V30 27 1 23 30
M  V30 28 1 24 25
M  V30 29 1 24 29
M  V30 30 1 25 26
M  V30 31 1 25 27
M  V30 32 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
百合	Bulb of Greenish Lily	Bulbus Lilii

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型