CAS号:564-20-5-香紫苏内酯 - Sclareolide-科华智慧

1. 主信息

英文名:	Sclareolide
中文名:	香紫苏内酯
CAS编号:	564-20-5
化学分子式：	C₁₆H₂₆O₂
化学分子量：	250.38 g/mol
SMILES：	CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C
来源：	-
结构类型：	倍半萜类
其它名称或标识：	sclareolide

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	GC≥99%	40	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	76	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	288	点击购买	2-8℃	现货	-
科华智慧	100g	≥98%	1024	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 44 46 0 1 0 0 0 0 0999 V2000 2.9868 -0.7653 -0.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 0.9565 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 0.6479 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2393 -0.4363 -0.4079 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0840 0.4349 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7826 -0.3355 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.9536 0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6544 -1.8730 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 2.0685 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 -1.9579 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 1.1341 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 2.1456 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 1.3359 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 0.5635 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -1.2065 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 -0.8351 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -1.4564 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 0.5327 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 -0.1905 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 0.5802 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -2.5570 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -2.2473 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 2.4513 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 2.7797 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -2.9781 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -1.7688 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 1.3488 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 1.2960 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 3.1605 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 1.9866 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 1.4569 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 2.3094 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 1.0978 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 1.0198 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -0.4623 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -0.9589 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -1.0642 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 -2.2736 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -1.8780 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 -0.7779 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 -0.2331 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.2873 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -0.6903 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -1.8290 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

4.2 InChl

InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1

4.3 InChlKey

IMKJGXCIJJXALX-SHUKQUCYSA-N

4.4 Canonical SMILES

CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C

4.5 lsomeric SMILES

C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C

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 4.54913 -1.80902 0 0
M  V30 2 C 3.54913 -1.80902 0 0
M  V30 3 C 3.54913 -2.80902 0 0
M  V30 4 C 2.68311 -3.30902 0 0
M  V30 5 C 1.81708 -2.80902 0 0
M  V30 6 C 1.81708 -1.80902 0 0
M  V30 7 C 2.68311 -1.30902 0 0
M  V30 8 C 2.68311 -0.309017 0 0
M  V30 9 C 1.81708 0.190983 0 0
M  V30 10 C 0.951057 -0.309017 0 0
M  V30 11 C 0.951057 -1.30902 0 0
M  V30 12 C -1.11022e-16 -1.61803 0 0
M  V30 13 C -0.587785 -0.809017 0 0
M  V30 14 O -1.58779 -0.809017 0 0
M  V30 15 O 0 -0 0 0
M  V30 16 C 1.35779 0.604528 0 0
M  V30 17 C 0.951057 -2.30902 0 0
M  V30 18 C 4.04913 -0.942992 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 18
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 6 17
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 10 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 13 15
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