CAS号:88182-33-6-欧当归内酯A - Levistolide A-科华智慧

1. 主信息

英文名:	Levistolide A
中文名:	欧当归内酯A
CAS编号:	88182-33-6
化学分子式：	C₂₄H₂₈O₄
化学分子量：	380.5 g/mol
SMILES：	CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1
来源：	独活川芎当归藁本
结构类型：	其他化合物
其它名称或标识：	(1Z,5S,5aS,8Z,10bS,10cS)-1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-1H-5,10c-ethanonaphtho(1,2-c:7,8-c')difuran-3,10-dione levistilide A

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%	640	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 -1.6261 1.0634 1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 1.2428 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -0.0323 3.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 1.6563 -1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -0.7934 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6636 -1.2105 -1.1241 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4504 -2.7817 -0.9885 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2710 -3.3346 0.2237 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0524 -1.6307 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 -3.1331 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -1.2067 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -3.2471 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 -2.4980 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -0.4619 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 0.6537 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -2.3636 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -0.9402 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 -0.0365 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 0.9123 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 1.5019 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.0864 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 2.9517 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 0.0290 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 3.2884 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 1.1802 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 4.7632 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 1.5784 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 2.7624 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -1.0167 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -3.2398 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -4.3933 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -1.4761 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -1.3199 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -3.5061 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 -3.7074 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -3.2637 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -4.2830 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -2.9150 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -2.6921 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -2.4908 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 1.1463 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 3.2383 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 3.5489 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 -0.8949 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 3.0368 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 2.6882 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 0.8783 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 2.0508 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 5.3916 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 4.9827 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 5.0416 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 0.7323 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 1.8409 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 3.6384 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 3.0290 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 2.5250 0.4890 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 19 1 0 0 0 0 2 21 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione

4.2 InChl

InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1

4.3 InChlKey

UBBRXVRQZJSDAK-ZJHGLIIDSA-N

4.4 Canonical SMILES

CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1

4.5 lsomeric SMILES

CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.55175 0.0632519 0 0
M  V30 2 C 2.91657 -0.64221 0 0
M  V30 3 C 1.98802 -0.444855 0 0
M  V30 4 C 1.35284 -1.15032 0 0
M  V30 5 C 0.4243 -0.952962 0 0
M  V30 6 C -0.350904 -1.65098 0 0
M  V30 7 C -1.25431 -1.12941 0 0
M  V30 8 C -2.1577 -1.651 0 0
M  V30 9 C -2.15768 -2.69415 0 0
M  V30 10 C -1.25428 -3.21572 0 0
M  V30 11 C -0.350891 -2.69413 0 0
M  V30 12 C -3.06102 -3.21584 0 0
M  V30 13 C -3.42996 -2.57689 0 0
M  V30 14 C -3.42997 -1.76829 0 0
M  V30 15 C -3.06105 -1.12933 0 0
M  V30 16 C -3.96459 -1.65102 0 0
M  V30 17 C -3.96458 -2.69418 0 0
M  V30 18 C -4.73996 -0.952913 0 0
M  V30 19 O -5.66849 -1.1503 0 0
M  V30 20 O -4.31562 0.000234655 0 0
M  V30 21 C -3.27799 -0.108798 0 0
M  V30 22 C -2.64282 0.596672 0 0
M  V30 23 C -2.93619 1.49949 0 0
M  V30 24 C -2.30101 2.20496 0 0
M  V30 25 C -2.59438 3.10777 0 0
M  V30 26 C -1.03744 -0.109052 0 0
M  V30 27 O -1.67264 0.596393 0 0
M  V30 28 O 0 -0 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 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 28
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 26
M  V30 11 1 8 15
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 12
M  V30 15 1 10 11
M  V30 16 1 12 17
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 21
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 16 18
M  V30 24 2 18 19
M  V30 25 1 18 20
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 2 26 27
M  V30 32 1 26 28
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
川芎	Chuanxiong rhizome, Szechuan lovage root	Radix chuanxiong；Rhizoma Chuanxiong
当归	root of Chinese Angelica	Radix Angelicae sinensis

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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