CAS号:20547-45-9-鸡屎藤苷 - Paederoside-科华智慧

1. 主信息

英文名:	Paederoside
中文名:	鸡屎藤苷
CAS编号:	20547-45-9
化学分子式：	C₁₈H₂₂O₁₁S
化学分子量：	446.4 g/mol
SMILES：	CSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
来源：	鸡矢藤
结构类型：	倍半萜类
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%	480	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 52 55 0 1 0 0 0 0 0999 V2000 -0.5751 4.8900 0.6557 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -1.4007 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -1.3220 0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -1.4282 -1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -0.0469 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 -3.5671 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.9212 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -3.4139 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8553 -0.8611 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -3.2193 -0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 2.5047 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 4.4480 -1.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -1.1441 1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6407 -0.0468 0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9850 -0.4880 1.2435 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5488 -0.6104 -0.2796 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5691 1.0216 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 -2.0000 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 0.7787 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -1.1989 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3744 -2.3331 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 -2.4644 0.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1768 -2.0994 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 2.2077 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 -2.3516 -0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5872 -1.0281 0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6806 0.1484 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2188 1.4684 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 4.0457 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 6.5895 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -1.7503 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 0.3503 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -0.2785 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.2575 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 1.4220 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -1.1140 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -2.6719 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 -2.6164 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 1.8843 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 2.8752 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 -2.4733 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 -1.0569 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 0.2450 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 1.7017 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 1.4562 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -3.6007 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -3.3069 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7119 -0.8280 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 2.2846 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 6.6832 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 6.8952 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 7.2570 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 46 1 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 21 2 0 0 0 0 11 28 1 0 0 0 0 11 49 1 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate

4.2 InChl

InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

4.3 InChlKey

OJISWUQNQQWEND-FCVLBCLDSA-N

4.4 Canonical SMILES

CSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.179003 -1.98786 0 0
M  V30 2 S 0.820997 -1.98786 0 0
M  V30 3 C 1.321 -1.12183 0 0
M  V30 4 O 0.820997 -0.255804 0 0
M  V30 5 O 2.321 -1.12183 0 0
M  V30 6 C 2.821 -0.255804 0 0
M  V30 7 C 2.321 0.610221 0 0
M  V30 8 C 2.72773 1.52377 0 0
M  V30 9 C 1.98459 2.1929 0 0
M  V30 10 C 1.11856 1.6929 0 0
M  V30 11 C 1.32648 0.71475 0 0
M  V30 12 C 0.517564 0.465234 0 0
M  V30 13 O -0.181863 0.942095 0 0
M  V30 14 C -0.245124 1.78625 0 0
M  V30 15 C 0.375419 2.36203 0 0
M  V30 16 C 0.782156 3.27557 0 0
M  V30 17 O 0.282156 4.1416 0 0
M  V30 18 O 1.77668 3.17104 0 0
M  V30 19 O 1.69983 -6.05316e-16 0 0
M  V30 20 C 0.849914 -0.490698 0 0
M  V30 21 C 0.849914 -1.47209 0 0
M  V30 22 C 1.51329e-16 -1.96279 0 0
M  V30 23 C -0.849914 -1.47209 0 0
M  V30 24 C -0.849914 -0.490698 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 C -1.69983 -1.0593e-15 0 0
M  V30 27 O -1.69983 0.981396 0 0
M  V30 28 O -1.69983 -1.96279 0 0
M  V30 29 O 0 -2.94419 0 0
M  V30 30 O 1.69983 -1.96279 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 11
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 18
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 19
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 30
M  V30 27 1 22 23
M  V30 28 1 22 29
M  V30 29 1 23 24
M  V30 30 1 23 28
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
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
鸡矢藤	Paederiae Scandentis Herba	-
斜基粗叶木	Wallich Lasianthus	Lasianthus wallichii
雪山林	Japanese Pachysandra	Pachysandra terminalis

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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