CAS号:95258-14-3-鸦胆子内酯A - yadanziolide A-科华智慧

1. 主信息

英文名:	yadanziolide A
中文名:	鸦胆子内酯A
CAS编号:	95258-14-3
化学分子式：	C₂₀H₂₆O₁₀
化学分子量：	426.4 g/mol
SMILES：	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)C)O
来源：	鸦胆子
结构类型：	二萜类
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%	768	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 56 60 0 1 0 0 0 0 0999 V2000 2.2100 -1.4097 -1.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 2.5283 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 1.1672 -0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -2.9553 -0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -1.8166 2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 1.2388 1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 -2.4639 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -0.4201 -1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 3.3599 1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 -1.4862 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 0.2542 -0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2463 -0.5853 0.1682 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1472 0.3598 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7968 -0.4518 -0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5990 -1.0972 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2400 1.6823 -0.9738 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2976 -2.0215 0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1140 -0.5324 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 1.0865 -0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8250 -2.0716 0.6529 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2431 1.7873 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 1.0625 1.2148 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6866 -1.0539 0.9148 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1068 -1.3244 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -1.1269 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 1.3792 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 2.4218 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -0.7357 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 0.5352 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 2.6894 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -0.1016 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 2.1755 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -2.3818 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -1.1596 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.1106 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 1.5216 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -3.0974 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 1.3989 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 2.8553 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 0.5178 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.6319 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -2.3416 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -1.1380 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -2.2003 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -1.0145 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 -0.6938 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 0.6943 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -3.4353 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -2.1183 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 0.7520 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 1.6781 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 -2.8677 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 2.8328 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 2.7410 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 3.5249 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -0.7309 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 47 1 0 0 0 0 4 17 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 49 1 0 0 0 0 6 22 1 0 0 0 0 6 51 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 56 1 0 0 0 0 9 27 2 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 29 1 0 0 0 0 29 50 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-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/C20H26O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1

4.3 InChlKey

QXKKRGMRXXMDDP-JVDXBALSSA-N

4.4 Canonical SMILES

CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)C)O

4.5 lsomeric SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[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)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.06616 -2.57547 0 0
M  V30 2 C -1.05156 -1.59991 0 0
M  V30 3 C -1.65468 -1.23956 0 0
M  V30 4 C -1.64417 -0.537074 0 0
M  V30 5 O -2.48173 -0.0366558 0 0
M  V30 6 C -1.03054 -0.19493 0 0
M  V30 7 C -0.42742 -0.555277 0 0
M  V30 8 C -0.43793 -1.25777 0 0
M  V30 9 C 0.16519 -1.61812 0 0
M  V30 10 C 0.778819 -1.27597 0 0
M  V30 11 C 0.789329 -0.573481 0 0
M  V30 12 C 0.18621 -0.213134 0 0
M  V30 13 C 0.0919015 0.483077 0 0
M  V30 14 C 0.577421 0.99089 0 0
M  V30 15 C 1.27716 0.927912 0 0
M  V30 16 C 1.57866 -1.62481e-16 0 0
M  V30 17 C 2.05307 -0.473398 0 0
M  V30 18 C 1.97875 -1.13947 0 0
M  V30 19 O 2.80542 -1.65767 0 0
M  V30 20 O 1.41165 -1.49665 0 0
M  V30 21 O 2.97364 -0.150169 0 0
M  V30 22 O 2.53664 0.184891 0 0
M  V30 23 O 0.301497 0.927912 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C 2.10283 1.44771 0 0
M  V30 26 O 2.06551 2.42266 0 0
M  V30 27 O 0.234597 1.90434 0 0
M  V30 28 O -0.836011 0.784574 0 0
M  V30 29 C -0.412825 0.420278 0 0
M  V30 30 O -1.00135 1.75618 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 6 30
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 29
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 20
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 24
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 28
M  V30 22 1 14 15
M  V30 23 1 14 27
M  V30 24 1 15 16
M  V30 25 1 15 23
M  V30 26 1 15 25
M  V30 27 1 16 17
M  V30 28 1 16 22
M  V30 29 1 17 18
M  V30 30 1 17 21
M  V30 31 2 18 19
M  V30 32 1 18 20
M  V30 33 1 23 24
M  V30 34 1 25 26
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
三分三	Anisodus Acutangulus C. Y. Wu Et C .Chen Ex C. Che	-
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