CAS号:118-65-0-(-)-异丁香烯 - Isocaryophyllene-科华智慧

1. 主信息

英文名:	Isocaryophyllene
中文名:	(-)-异丁香烯
CAS编号:	118-65-0
化学分子式：	C₁₅H₂₄
化学分子量：	204.35 g/mol
SMILES：	CC1=CCCC(=C)C2CC(C2CC1)(C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	(E)-beta-caryophyllene beta-caryophyllene caryophyllene caryophyllene, (R,4Z,9S)-(+-)-isomer caryophyllene, (R-(R*,4E,9S))-isomer

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	100mg	-	2620	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 39 40 0 1 0 0 0 0 0999 V2000 2.2121 0.7761 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 0.5655 -0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0343 -0.8614 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3336 -0.7527 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 1.5472 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 1.3113 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 1.5235 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -2.0316 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 1.1264 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -1.9254 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 1.0713 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -1.4688 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -3.2116 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -0.0697 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 2.4001 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 0.5741 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.8484 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -1.2129 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -1.1277 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 2.5520 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 1.6157 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 1.2158 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 2.3741 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 0.7817 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 1.1262 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 2.5847 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.4568 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 1.8375 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.1671 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -1.3025 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 -2.9205 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -1.6008 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -2.1272 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -3.3074 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -4.1123 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -0.0029 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 3.0286 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 2.9240 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 2.2938 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

4.2 InChl

InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1

4.3 InChlKey

NPNUFJAVOOONJE-FLFDDASRSA-N

4.4 Canonical SMILES

CC1=CCCC(=C)C2CC(C2CC1)(C)C

4.5 lsomeric SMILES

C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C

4.6 SDF文件

补充中

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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
阿魏	Asafetida Giantfennel Resin	Ferula assafoetida
艾叶	leaf of Argy Wormwood	Folium Artemisiae Argyi
白鲳	Drug Sweetflag	Acorus calamus
白豆蔻	Round Cardamom	Amomum kravanh [Syn. Amomum cardamomum]
白术	rhizome of Largehead Atractylodes	Rhizoma Atractylodis macrocephalae
半边苏	Common Elsholtzia	Elsholtzia ciliata
北苍术	Chinese Atractylodes	Atractylodes chinensis
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
北沙参	root of Coastal Glehnia	Radix Glehniae
北五味	fruit of Chinese Nmagnoliavine	Fructus Schiandrae

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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