CAS号:13161-75-6-北美芹素 - Pteryxin-科华智慧

1. 主信息

英文名:	Pteryxin
中文名:	北美芹素
CAS编号:	13161-75-6
化学分子式：	C₂₁H₂₂O₇
化学分子量：	386.4 g/mol
SMILES：	CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
来源：	白花前胡宽叶羌活少毛北前胡红前胡牛尾菜
结构类型：	香豆素类
其它名称或标识：	pteryxin

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%	430	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 50 52 0 1 0 0 0 0 0999 V2000 -1.3908 2.6775 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -0.2430 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 -1.0017 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -0.5596 -1.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -0.8976 -2.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -2.3795 -0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -2.0444 -1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 1.7079 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 0.7345 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9158 0.0249 -0.5814 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1745 1.0058 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 2.2485 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 2.5317 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 1.0248 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 0.7025 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 3.1614 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 1.5991 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 2.8387 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -1.1251 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -1.7160 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 1.2183 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -0.9491 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 0.0236 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -2.4397 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -1.5731 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -0.4708 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -2.4845 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -3.6151 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 1.3393 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -0.4289 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 3.2838 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 3.0854 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 1.8985 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 0.2621 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 0.5640 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 1.7619 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 4.1303 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 3.5631 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 1.9189 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 -0.2654 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 -2.3031 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -2.8593 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -3.1366 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.5718 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -0.5560 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 0.5095 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -2.4177 3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -4.5637 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -3.6761 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -3.5134 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1

4.3 InChlKey

LYUZYPKZQDYMEE-YRCPKEQFSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -1.5 0 0
M  V30 2 C 1.73205 -2 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 O 3.4641 -1.33227e-15 0 0
M  V30 7 O 1.73205 -1.44329e-15 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 2.5 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 1.83187e-15 1 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -0.866025 2.5 0 0
M  V30 17 C 4.88498e-15 3 0 0
M  V30 18 C -1.73205 1 0 0
M  V30 19 C -1.73205 3.33067e-15 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 O -0.866025 -1.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C 3.09808 3.36603 0 0
M  V30 24 C 3.59808 2.5 0 0
M  V30 25 O 3.4641 1 0 0
M  V30 26 C 4.33013 1.5 0 0
M  V30 27 O 4.33013 2.5 0 0
M  V30 28 C 5.19615 1 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 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 13
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 25
M  V30 12 1 10 11
M  V30 13 1 10 23
M  V30 14 1 10 24
M  V30 15 1 11 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 14 22
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 15 18
M  V30 23 2 16 17
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 20 22
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 26 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
剑叶龙血树	Swordleaf Dracaena Equivalent plant: Daemonorops d	Dracaena cochinchinensis
丽江前胡	Likiang Hogfennel	Peucedanum govanianum var. bicolo
密花岩风	Denseflower Libanotis	Libanotis condensata
前胡	root of Grand Hogfennel	radix Peucedani
四子汤	Sandalwood Padauk	Pterocarpus santalinus
紫檀	Burmacoast Padauk	Pterocarpus indicus

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