CAS号:95258-13-2-(+)-13,20-Epoxy-1β,6α,11β,12α,14,15β,21-heptahydroxypicrasa-3-ene-2,16-dione

1. 主信息

英文名:	Yadanziolide B
中文名:	(+)-13,20-Epoxy-1β,6α,11β,12α,14,15β,21-heptahydroxypicrasa-3-ene-2,16-dione
CAS编号:	95258-13-2
化学分子式：	C₂₀H₂₆O₁₁
化学分子量：	442.4 g/mol
SMILES：	CC1=CC(=O)C(C2(C1C(C3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)O)C)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	5760	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 57 61 0 1 0 0 0 0 0999 V2000 -2.3570 1.0711 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 -2.4771 0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -1.5667 -0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 2.8682 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 1.6983 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -3.0501 -1.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -1.5040 1.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 2.7967 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 2.1114 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -3.4189 2.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 2.1315 1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -0.3660 -0.7179 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1032 0.6246 0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1580 -0.5939 -0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6739 0.6527 -0.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7637 0.7914 -0.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0827 -1.7335 -0.8244 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6124 2.0022 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1749 0.2804 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 -0.8382 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1440 1.8951 0.5075 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4088 -1.6903 -1.1841 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0994 -1.2073 1.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4341 1.4026 0.9786 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2927 0.8412 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 1.3366 -1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -0.8842 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -2.4781 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 1.2811 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 0.0911 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -2.0680 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 0.1923 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -2.3688 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 2.4951 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.9250 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -0.4678 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -1.2732 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 2.8647 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -1.3233 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.5496 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.0099 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 0.6800 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 0.1058 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 1.3728 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 0.8048 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 2.3719 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -1.7696 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 2.7280 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 2.4663 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -3.3972 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 0.0499 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.7989 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 3.1883 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -2.9829 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -1.9634 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 -2.1834 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6836 2.1264 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 47 1 0 0 0 0 4 18 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 49 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 24 1 0 0 0 0 8 53 1 0 0 0 0 9 25 1 0 0 0 0 9 57 1 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 40 1 0 0 0 0 24 29 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 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 30 2 0 0 0 0 27 31 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,3R,6S,7R,8S,12S,13S,14R,15R,16S,17R)-2,3,7,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

4.2 InChl

InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1

4.3 InChlKey

QPBBQXZJTIVCTO-VWXLKGNHSA-N

4.4 Canonical SMILES

CC1=CC(=O)C(C2(C1C(C3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)O)C)O

4.5 lsomeric SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)O)C)O

4.6 SDF文件

补充中

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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
十大功劳叶	leaf of leatherleaf Mahonia	Folium Mahoe
鸦胆子	Java Brucea Fruit	Fructus Bruceae

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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