3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
8.7049 -1.1237 0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5389 0.8655 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9341 0.1864 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 -1.2663 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -0.0455 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 -2.0545 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -1.3604 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 1.1952 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6713 2.1943 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1452 0.5928 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 -2.3078 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 0.0016 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 0.5792 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 1.9762 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -0.0553 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 0.4244 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -0.3151 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 0.0840 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 1.4589 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3923 -0.6896 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8287 -0.3403 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3192 0.2275 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6580 0.7312 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8938 -1.7028 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 -1.3434 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -2.2658 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7544 -3.0224 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 1.7805 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 0.2892 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 1.7861 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 2.7493 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.8608 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 2.0145 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 1.5769 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 -2.8893 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 -1.8125 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 -3.0176 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 -0.9717 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 2.4097 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 2.6726 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 1.9942 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 -1.0622 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 1.4134 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -1.3130 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 2.2224 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 1.5465 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6781 1.7544 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 -1.6829 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1059 0.6427 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
4.2 InChl
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
4.3 InChlKey
NCYCYZXNIZJOKI-OVSJKPMPSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
4.5 lsomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=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 |
| 龙脷叶 |
Aauropi Folium |
- |
| 柚花 |
Flos Citri grandis |
- |
7. 相关靶点
8. 相关疾病
