CAS号:1139-30-6-石竹素 - Caryophyllene oxide-科华智慧

1. 主信息

英文名:	Caryophyllene oxide
中文名:	石竹素
CAS编号:	1139-30-6
化学分子式：	C₁₅H₂₄O
化学分子量：	220.35 g/mol
SMILES：	CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
来源：	-
结构类型：	倍半萜类
其它名称或标识：	4,12,12-trimethyl-9-methylene-5-oxatricyclo(8.2.0.04,6)dodecane beta-caryophyllene epoxide beta-caryophyllene oxide caryophyllene oxide

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≥90%	240	点击购买	2-8℃	现货	-
科华智慧	100mg	GC≥90%	648	点击购买	2-8℃	现货	-
科华智慧	1g	≥90%	100	点击购买	2-8℃	现货	-
科华智慧	5g	≥90%	318	点击购买	2-8℃	现货	-
科华智慧	25g	≥90%	1120	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 40 42 0 1 0 0 0 0 0999 V2000 3.0679 -1.2540 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 -0.5164 -0.2545 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5504 -0.2637 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 0.8492 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2333 1.2422 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -1.1145 0.2558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5968 -1.7867 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.3874 -1.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8295 -2.2391 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 1.7997 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 1.0796 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -0.6364 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 -0.7906 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.8361 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -0.5143 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.6964 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -0.5080 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 0.7091 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 1.8506 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 1.7315 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -2.6162 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -1.6544 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.7188 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -3.0500 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -2.6666 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 1.3521 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 1.4041 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -1.7241 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -0.2244 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -0.2584 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 -0.3766 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 -1.8804 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -0.5384 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 1.4670 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 2.8837 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -1.2838 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 0.3040 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -0.1647 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 2.7185 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 3.4347 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 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

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane

4.2 InChl

InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1

4.3 InChlKey

NVEQFIOZRFFVFW-RGCMKSIDSA-N

4.4 Canonical SMILES

CC1(CC2C1CCC3(C(O3)CCC2=C)C)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 18 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.915088 -1.19257 0 0
M  V30 2 C 0 -0.947368 0 0
M  V30 3 C 0 -0 0 0
M  V30 4 C 0.947368 -1.05179e-16 0 0
M  V30 5 C 0.947368 -0.947368 0 0
M  V30 6 C 1.55633 -1.67309 0 0
M  V30 7 C 2.4893 -1.8376 0 0
M  V30 8 C 3.30975 -1.36392 0 0
M  V30 9 C 3.63377 -0.473684 0 0
M  V30 10 O 4.24272 -1.19941 0 0
M  V30 11 C 3.30975 0.416551 0 0
M  V30 12 C 2.4893 0.890235 0 0
M  V30 13 C 1.55633 0.725726 0 0
M  V30 14 C 1.08264 1.54617 0 0
M  V30 15 C 2.17164 -2.87876 0 0
M  V30 16 C -0.245197 -1.86246 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 5
M  V30 3 1 2 3
M  V30 4 1 2 16
M  V30 5 1 3 4
M  V30 6 1 4 13
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 10
M  V30 12 1 8 9
M  V30 13 1 8 15
M  V30 14 1 9 10
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
艾叶	leaf of Argy Wormwood	Folium Artemisiae Argyi
白前	Cynchum root	Rhizoma cynchi stauntonii
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
荜茇	Piperis Longi Fructus	-
冰片	Borneol	Borneolum syntheticum
薄荷	Mentha, Peppermint	herba Menthae
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
侧柏叶	leafy twigs of Oriental Arborvitae	Cacumen et Folium Biotae
柴胡	root of Chinese Thorowax	Radix Bupleuri

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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