CAS号:68370-47-8-木香内酯 - Micheliolide-科华智慧

1. 主信息

英文名:	Micheliolide
中文名:	木香内酯
CAS编号:	68370-47-8
化学分子式：	C₁₅H₂₀O₃
化学分子量：	248.32 g/mol
SMILES：	CC1=C2CCC(C2C3C(CC1)C(=C)C(=O)O3)(C)O
来源：	-
结构类型：	-
其它名称或标识：	micheliolide

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	5mg	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 38 40 0 1 0 0 0 0 0999 V2000 -1.5322 1.2689 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 2.8740 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 1.4678 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 0.4779 -0.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3415 1.8664 -0.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6118 0.1877 0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8674 -0.4973 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -1.0284 -0.3822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8344 1.6749 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 0.2875 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -2.3421 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -1.8473 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 -2.6687 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 2.3239 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 -0.6815 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 0.7952 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -2.7005 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -1.4583 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 0.4591 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 0.0951 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -1.0085 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 2.4441 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 1.7165 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 0.3272 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -0.1253 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -3.1594 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -2.3390 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -2.6219 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -3.7251 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 3.2416 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 2.5795 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.5692 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 2.5986 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -2.1286 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -3.2794 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -3.3988 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 -2.5392 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -1.0386 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 33 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

4.2 InChl

InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1

4.3 InChlKey

RDJAFOWISVMOJY-PWNZVWSESA-N

4.4 Canonical SMILES

CC1=C2CCC(C2C3C(CC1)C(=C)C(=O)O3)(C)O

4.5 lsomeric SMILES

CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.45457 -2.42365 0 0
M  V30 2 C -2.54103 -2.01692 0 0
M  V30 3 C -2.51111 -1.01737 0 0
M  V30 4 C -3.32883 -0.441749 0 0
M  V30 5 C -3.03408 0.513824 0 0
M  V30 6 C -2.03419 0.528784 0 0
M  V30 7 C -1.71098 -0.417544 0 0
M  V30 8 C -0.743145 -0.669131 0 0
M  V30 9 C -0.336408 -1.58268 0 0
M  V30 10 C -0.797051 -2.47026 0 0
M  V30 11 C -1.7782 -2.66352 0 0
M  V30 12 C 0.658114 -1.47815 0 0
M  V30 13 C 1.32724 -2.22129 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 O 1.77957 -0.0932634 0 0
M  V30 16 O 0 0 0 0
M  V30 17 C -1.12683 0.949141 0 0
M  V30 18 O -1.94455 1.52476 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 7
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 17
M  V30 10 1 6 18
M  V30 11 1 7 8
M  V30 12 1 8 16
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 12
M  V30 16 1 10 11
M  V30 17 2 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 14 16
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
白兰花	Bailan Flower	Michelia alba
黄缅桂	Champac Michelia	Michelia champaca

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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