CAS号:37905-08-1-岩大戟内酯B - Jolkinolide B-科华智慧

1. 主信息

英文名:	Jolkinolide B
中文名:	岩大戟内酯B
CAS编号:	37905-08-1
化学分子式：	C₂₀H₂₆O₄
化学分子量：	330.4 g/mol
SMILES：	CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C
来源：	-
结构类型：	-
其它名称或标识：	jolkinolide B

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%	1152	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 50 55 0 1 0 0 0 0 0999 V2000 1.1593 -2.1982 1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 0.3406 2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 1.5156 0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 1.6753 -1.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -1.5097 0.5971 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2203 -0.1172 1.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3304 0.5451 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9626 0.8307 1.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5764 -1.7786 0.0707 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3240 0.4737 0.8496 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5195 -0.4858 0.0546 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9608 -2.4487 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -0.6209 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -1.7945 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 0.0524 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 1.8354 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.9267 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 1.3817 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 2.4004 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -0.3099 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -0.9512 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8596 0.2338 -2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 1.0629 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -1.0596 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 -0.2812 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 1.8666 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -2.5578 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -0.7514 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -2.7966 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -3.3424 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -1.6135 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 -2.5123 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 2.6292 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 1.6278 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 1.4075 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 1.6478 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 0.0647 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 1.1794 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 1.8295 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 3.2845 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 2.7490 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -0.5275 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 -1.8830 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -1.2034 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -0.6731 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 0.4577 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 1.0611 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -2.0270 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 -1.2454 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -0.4888 -3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 20 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 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 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one

4.2 InChl

InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1

4.3 InChlKey

SOVOCMGDFRGRKF-MCDHERAVSA-N

4.4 Canonical SMILES

CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C

4.5 lsomeric SMILES

CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.278768 1.76007 0 0
M  V30 2 C -0.587785 0.809017 0 0
M  V30 3 C -1.53884 0.5 0 0
M  V30 4 C -2.40487 1 0 0
M  V30 5 C -3.27089 0.5 0 0
M  V30 6 O -3.27089 1.5 0 0
M  V30 7 C -4.13692 1 0 0
M  V30 8 C -5.00294 0.5 0 0
M  V30 9 C -5.00294 -0.5 0 0
M  V30 10 C -5.86897 -1 0 0
M  V30 11 C -5.86897 -2 0 0
M  V30 12 C -5.00294 -2.5 0 0
M  V30 13 C -4.13692 -2 0 0
M  V30 14 C -4.13692 -1 0 0
M  V30 15 C -3.27089 -0.5 0 0
M  V30 16 C -2.40487 -1 0 0
M  V30 17 C -1.53884 -0.5 0 0
M  V30 18 O -1.53884 -1.5 0 0
M  V30 19 O -0.587785 -0.809017 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 O 1 -2.77556e-16 0 0
M  V30 22 C -3.27089 -1.5 0 0
M  V30 23 C -6.36897 -0.133975 0 0
M  V30 24 C -6.86897 -1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 20
M  V30 3 2 2 3
M  V30 4 1 3 17
M  V30 5 1 3 4
M  V30 6 1 4 6
M  V30 7 1 4 5
M  V30 8 1 5 15
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 23
M  V30 17 1 10 24
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 14 22
M  V30 23 1 15 16
M  V30 24 1 16 18
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 19
M  V30 28 1 19 20
M  V30 29 2 20 21
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
猫眼草	Lunulatae Herba	-

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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