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
2.2315 -1.5718 -1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -0.7203 0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -0.1410 -2.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 1.4668 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9577 2.1268 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 1.4469 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 0.4477 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 1.0043 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 1.5901 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 1.8426 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -1.0320 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 0.2500 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 1.1084 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 -0.4705 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 0.8262 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -0.0703 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 -1.2934 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 3.0010 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -2.0081 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 -2.1388 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 -2.7359 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 -1.1913 -2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -1.7378 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 3.2003 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 2.1178 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 1.0387 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3385 0.5896 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 1.6976 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 -1.3390 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2631 -1.6443 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 1.4784 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 -0.2089 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 1.0221 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 -0.8220 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 3.4385 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 3.7941 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 2.6789 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -1.6102 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1492 -1.7252 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 -3.1927 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 -3.8173 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 -2.4928 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -2.4845 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 -2.0895 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -0.7560 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 -0.4896 -3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -2.2103 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 -2.5114 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 -1.3300 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 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
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+
4.3 InChlKey
SQQWBSBBCSFQGC-JLHYYAGUSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C
4.5 lsomeric SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CCC=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
7. 相关靶点
8. 相关疾病
