CAS号:4871-97-0-莪术醇 - Curcumol-科华智慧

1. 主信息

英文名:	Curcumol
中文名:	莪术醇
CAS编号:	4871-97-0
化学分子式：	C₁₅H₂₄O₂
化学分子量：	236.35 g/mol
SMILES：	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C
来源：	莪术
结构类型：	倍半萜类
其它名称或标识：	curcumol

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	HPLC≥98%	100	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	800	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 41 43 0 1 0 0 0 0 0999 V2000 -0.6547 0.5661 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 0.4451 -2.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 0.4705 0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2355 -1.0171 0.6427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1880 1.0670 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 1.0727 0.5673 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3433 0.8933 0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7163 0.1227 -1.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5792 -1.3146 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 0.0088 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -1.4152 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -1.8913 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 0.2837 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 2.4409 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.1149 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 1.1387 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -2.9862 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -1.1145 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.5790 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 2.1351 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 1.1517 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 1.8980 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -2.1152 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 -1.6300 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 0.2605 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 -0.0758 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -1.8561 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 -1.8078 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -0.7072 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 3.1805 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 2.4181 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 2.7897 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -0.2353 -3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -0.6002 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -0.2549 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 1.0710 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 1.1889 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 0.7187 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 2.1623 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -3.3028 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 -3.5903 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 9 10 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 17 2 0 0 0 0 13 15 1 0 0 0 0 13 16 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 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol

4.2 InChl

InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1

4.3 InChlKey

QRMPRVXWPCLVNI-YYFQZIEXSA-N

4.4 Canonical SMILES

CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C

4.5 lsomeric SMILES

C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.20492 -2.84519 0 0
M  V30 2 C -1.89262 -1.8841 0 0
M  V30 3 C -2.5048 -1.04148 0 0
M  V30 4 C -1.89259 -0.198875 0 0
M  V30 5 C -0.902044 -0.520745 0 0
M  V30 6 C -0.902066 -1.56227 0 0
M  V30 7 C -0.381321 -2.46432 0 0
M  V30 8 C 0.381218 -2.46433 0 0
M  V30 9 C 0.902 -1.56231 0 0
M  V30 10 O -4.35335e-05 -2.08306 0 0
M  V30 11 C 0.902022 -0.520783 0 0
M  V30 12 C 0 0 0 0
M  V30 13 C 2.13044e-05 1.0194 0 0
M  V30 14 O 1.78481 -2.07204 0 0
M  V30 15 C 0.76248 -3.12471 0 0
M  V30 16 C 0.603932 -3.87059 0 0
M  V30 17 C 1.4877 -2.88908 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 12
M  V30 7 1 5 6
M  V30 8 1 6 10
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 15
M  V30 13 1 9 10
M  V30 14 1 9 11
M  V30 15 1 9 14
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 15 16
M  V30 19 1 15 17
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