CAS号:117591-85-2-王百合苷C - Regaloside C-科华智慧

1. 主信息

英文名:	Regaloside C
中文名:	王百合苷C
CAS编号:	117591-85-2
化学分子式：	C₁₈H₂₄O₁₁
化学分子量：	416.4 g/mol
SMILES：	C1=CC(=C(C=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)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	20mg	HPLC≥98%	1920	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 53 54 0 1 0 0 0 0 0999 V2000 2.2419 -0.6214 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 1.3347 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -2.6237 1.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -4.1102 0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 -0.1771 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -1.8231 -0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 4.1155 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.5200 -0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 2.8235 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -1.9067 -1.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 -1.7157 -0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 -2.1615 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2356 -2.7006 0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6376 -0.6330 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1770 -2.0422 -0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4857 -0.0858 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7666 -2.4771 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.9519 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 3.3416 -1.0706 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3817 3.2768 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 2.3739 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 1.5651 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 1.2777 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 0.4928 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 -0.3473 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 0.5896 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 -1.0906 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.1535 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 -0.9938 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -2.5733 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -2.5235 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -0.2293 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -2.2984 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.3395 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -2.1821 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -3.5584 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -2.2592 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 -4.2774 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -0.5249 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 2.0342 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.3502 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 3.8322 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -2.1032 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 4.2936 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 2.8265 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 3.6457 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 1.2524 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 1.6409 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -0.4595 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3209 1.2401 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 -0.0686 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 -1.8465 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0859 -1.5220 0.0366 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 37 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 2 0 0 0 0 10 27 1 0 0 0 0 10 52 1 0 0 0 0 11 29 1 0 0 0 0 11 53 1 0 0 0 0 12 13 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 17 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 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 29 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1

4.3 InChlKey

DVLNCWXFKKSRQB-NSVVQGBUSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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 29 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 1 0 0
M  V30 2 C -3.4641 -1.02141e-14 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 C -5.19615 -9.76996e-15 0 0
M  V30 5 C -5.19615 1 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -4.33013 2.5 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 2.5 0 0
M  V30 10 O -2.59808 1.5 0 0
M  V30 11 O -1.73205 3 0 0
M  V30 12 C -0.866025 2.5 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 C -1.73205 1 0 0
M  V30 15 O -1.73205 -5.88418e-15 0 0
M  V30 16 C -0.866025 -0.5 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C 4.55191e-15 -2 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 O 0 -0 0 0
M  V30 22 C 1.73205 4.32987e-15 0 0
M  V30 23 O 2.59808 -0.5 0 0
M  V30 24 O 1.73205 -2 0 0
M  V30 25 O 8.21565e-15 -3 0 0
M  V30 26 O -1.73205 -2 0 0
M  V30 27 O -4.55191e-15 1 0 0
M  V30 28 O -6.06218 -0.5 0 0
M  V30 29 O -4.33013 -1.5 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 29
M  V30 6 1 4 5
M  V30 7 1 4 28
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 13 27
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 17 26
M  V30 24 1 18 19
M  V30 25 1 18 25
M  V30 26 1 19 20
M  V30 27 1 19 24
M  V30 28 1 20 21
M  V30 29 1 20 22
M  V30 30 1 22 23
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