3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-1.7516 -3.1429 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 -0.5050 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 1.0566 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 -1.0819 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 -0.8625 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 -1.0640 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 1.7008 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 2.2849 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 2.6178 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 1.6446 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 -1.8488 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 2.5682 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 0.2105 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -0.7816 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 -2.0338 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -0.7626 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 1.4978 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 1.3000 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -0.6689 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 -0.8516 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 -2.1726 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 -0.4109 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 -1.9461 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 -0.5102 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -0.6937 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 1.5639 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 3.6436 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 2.6062 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 1.8592 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 1.8334 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 -2.2996 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 3.5768 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 2.5305 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 1.8539 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 0.0161 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 0.1277 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 -0.8006 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 -1.6287 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 11 2 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
4.2 InChl
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
4.3 InChlKey
GIHNTRQPEMKFKO-SKTNYSRSSA-N
4.4 Canonical SMILES
CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
4.5 lsomeric SMILES
C/C/1=C\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红球姜 |
Zerumbet Ginger |
Zingiber zerumbet |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
| 羽叶丁香 |
Pinnateleaf Lilac |
Syringa pinnafolia |
7. 相关靶点
8. 相关疾病
