CAS号:34532-68-8-山金车内酯D - Arnicolide D-科华智慧

1. 主信息

英文名:	Arnicolide D
中文名:	山金车内酯D
CAS编号:	34532-68-8
化学分子式：	C₁₉H₂₄O₅
化学分子量：	332.4 g/mol
SMILES：	CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C
来源：	-
结构类型：	倍半萜类
其它名称或标识：	arnicolide D

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	1mg	98%	1520	点击购买	2-8°C	现货	-
科华智慧	5mg	98%	4568	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 50 0 1 0 0 0 0 0999 V2000 2.8346 -0.8623 1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.4384 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 0.3151 -2.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -0.6475 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 2.9116 -1.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.8609 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1884 0.1337 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4829 -1.3024 0.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1838 0.2956 -0.8539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3919 -0.8033 1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6151 -2.4659 1.1919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8962 -2.2484 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.0945 -1.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6055 -0.4002 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -1.9980 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 -1.5433 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -0.5537 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -2.7123 2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -0.9928 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -1.0842 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 2.5839 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 3.4030 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 2.9084 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 4.5802 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 1.0862 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -0.4536 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 0.5710 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -0.3323 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -3.3924 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -2.8388 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -2.7034 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 0.8755 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -2.4972 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -2.7731 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -1.6161 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -2.0353 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -3.5468 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -1.8276 3.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 -2.9729 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -0.9697 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -1.0695 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -2.1132 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -0.8336 -2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 2.7438 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 1.9672 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 3.6236 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 5.2226 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 4.9429 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 18 37 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 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate

4.2 InChl

InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1

4.3 InChlKey

NZESEVTYUVXOTC-APDQSUQKSA-N

4.4 Canonical SMILES

CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C

4.5 lsomeric SMILES

C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.794959 -3.0532 0 0
M  V30 2 C -1.21277 -2.1856 0 0
M  V30 3 C -2.17574 -2.1856 0 0
M  V30 4 C -2.77613 -1.43272 0 0
M  V30 5 C -2.56185 -0.493903 0 0
M  V30 6 C -3.38851 1.33638e-16 0 0
M  V30 7 C -4.11369 -0.633571 0 0
M  V30 8 O -5.05251 -0.419291 0 0
M  V30 9 O -3.73522 -1.51904 0 0
M  V30 10 C -3.47483 0.959086 0 0
M  V30 11 C -1.69425 -0.076089 0 0
M  V30 12 C -0.826654 -0.493903 0 0
M  V30 13 C -0.612375 -1.43272 0 0
M  V30 14 C 0.346711 -1.51904 0 0
M  V30 15 C 0.72518 -0.633571 0 0
M  V30 16 C 0 0 0 0
M  V30 17 O 0.0863193 0.959086 0 0
M  V30 18 C -1.77806 -0.345142 0 0
M  V30 19 O -1.69425 1.84984 0 0
M  V30 20 C -0.860304 2.33132 0 0
M  V30 21 O -0.0263533 1.84984 0 0
M  V30 22 C -0.860304 3.29428 0 0
M  V30 23 C -0.0263533 3.77576 0 0
M  V30 24 C -1.69425 3.77576 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 13
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 11
M  V30 9 1 6 7
M  V30 10 1 6 10
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 11 12
M  V30 14 1 11 19
M  V30 15 1 12 16
M  V30 16 1 12 13
M  V30 17 1 12 18
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 2 22 23
M  V30 26 1 22 24
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
鹅不食草	Small Centipeda Herb	Herba Centipedae

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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