CAS号:34532-67-7-山金车内酯C - Arnicolide C-科华智慧

1. 主信息

英文名:	Arnicolide C
中文名:	山金车内酯C
CAS编号:	34532-67-7
化学分子式：	C₁₉H₂₆O₅
化学分子量：	334.4 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：	-

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 50 52 0 1 0 0 0 0 0999 V2000 2.9051 -0.7715 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 1.3479 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 0.1518 -1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -0.4228 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 2.9229 -1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -0.9571 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1585 0.1581 -0.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3952 -1.4465 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2452 0.2570 -0.8017 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4580 -0.7923 0.9985 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4451 -2.5699 1.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0422 -2.2614 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 0.0204 -1.0953 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6346 -0.5681 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -2.0530 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 -1.7723 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.4023 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -2.8639 2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.2379 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -0.9465 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 2.5361 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 3.3183 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 4.1924 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 4.1607 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 1.1131 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -0.6053 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.5635 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -0.3639 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -3.4993 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 -2.8355 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -2.6768 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 1.0161 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -2.5011 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.8715 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.6475 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -2.3109 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -3.6704 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -1.9803 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -3.1876 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -1.2715 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -0.8658 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -1.9884 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.7267 -2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 2.6028 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 4.7082 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 4.9516 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 3.5887 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 4.7134 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 3.5257 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 4.8814 0.0900 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 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 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,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-methylpropanoate

4.2 InChl

InChI=1S/C19H26O5/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/h6-7,9-13,15-16H,8H2,1-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1

4.3 InChlKey

WKUOPGZYLRFCHJ-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 1 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

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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