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
3.1677 -0.9405 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 0.4248 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 -1.4735 -0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2586 -0.6047 -1.3958 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6570 -0.1169 -0.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0810 -1.7434 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -0.0423 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1121 0.0025 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8893 -2.6635 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 0.2000 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -0.8276 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 0.5518 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1179 1.3007 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 0.7265 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 2.3831 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 1.5236 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 1.2992 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 -0.8696 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 0.6918 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 -2.7562 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -1.6911 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 0.8675 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -0.7412 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 -0.9199 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 0.7109 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -3.5868 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 -2.7656 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -2.6302 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 -0.1303 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 1.5279 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 3.1611 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 2.8506 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 2.0211 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7402 0.9289 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 2.5736 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 1.3560 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 2.2983 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 0.6442 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2556 1.3725 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 2 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
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
4.2 InChl
InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1
4.3 InChlKey
HUZJLWLCLJEXEL-NFAWXSAZSA-N
4.4 Canonical SMILES
CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
4.5 lsomeric SMILES
CC(=C1C[C@@H]2[C@H]([C@@]2(CC1=O)C)CCC(=O)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 |
| 莪术 |
Zedoray Rhizome |
Rhizoma Curcumae |
| 姜黄 |
rhizome of Common Turmeric |
Rhizoma Curcumae longae |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
