3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
3.0686 -0.9495 1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9790 -0.2626 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 -1.4027 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2803 -0.6086 -1.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6419 -0.0200 -0.3723 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9690 -1.6807 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -0.1293 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 0.1618 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 -2.5539 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 0.1345 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 -0.8322 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 0.7254 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 1.2054 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 0.9653 0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4432 2.2268 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8709 1.4539 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 1.5663 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 -0.8954 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 0.7975 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 -2.7188 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 -1.5565 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 0.7558 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -0.8871 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 0.8921 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 -0.7376 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5097 -2.5439 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 -3.5084 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7691 -2.5714 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 0.0141 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 1.6642 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4263 1.6405 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 3.0496 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 2.6458 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 1.8184 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 1.3637 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7508 0.8150 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 2.4889 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 0.8960 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 2.5320 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1828 1.7104 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9103 -0.8731 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 1 0 0 0 0
2 41 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
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,7R)-7-[(3S)-3-hydroxybutyl]-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
4.2 InChl
InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3/t10-,12+,13+,15-/m0/s1
4.3 InChlKey
OQZCUYXRSFWCJU-ZGFBFQLVSA-N
4.4 Canonical SMILES
CC(CCC1C2C1(CC(=O)C(=C(C)C)C2)C)O
4.5 lsomeric SMILES
C[C@@H](CC[C@@H]1[C@@H]2[C@]1(CC(=O)C(=C(C)C)C2)C)O
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 |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
