3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
8.7230 1.1170 -0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 -0.8652 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 -0.0403 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 0.0474 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0761 -1.9410 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1970 -1.5807 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 1.3631 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9065 1.3079 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 1.9395 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 -0.5883 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 2.3581 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.0003 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3671 -0.5764 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 -1.9687 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 0.0554 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 -0.4236 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 0.3128 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -0.0851 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 -1.4544 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4081 0.6854 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8437 0.3367 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5991 -0.6030 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 0.1142 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 -1.4873 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -2.6736 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 -2.5004 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5936 -0.8661 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 -2.2248 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -2.2173 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8680 1.7826 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1725 2.9230 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 -1.5757 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 1.9026 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 3.1013 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 2.9014 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 0.9706 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -2.3985 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -2.6710 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 -1.9800 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4495 1.0590 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 -1.4097 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 1.3075 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -2.2247 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2046 -1.5361 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6855 -1.7439 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2240 1.6750 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1172 -0.6433 0.1383 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 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 3 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 3 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 3 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 3 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
4.2 InChl
InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3
4.3 InChlKey
QHNVWXUULMZJKD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(CC=C1)(C)C)C=CC(=CC=CC(=CC=O)C)C
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
