3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
-1.4531 -1.5508 -1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 -3.1296 2.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 2.2315 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 3.1066 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 1.6783 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 2.1619 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 0.8021 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 2.5782 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 2.5692 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8121 -1.5946 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -0.1548 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 -1.9843 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 2.1944 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 0.4807 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 2.1081 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 -1.9158 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 -2.3826 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 1.2724 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 -2.3038 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -2.7670 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 -2.6990 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 -2.2294 -2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 0.9341 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 0.5941 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 2.2478 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 2.6521 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 4.1135 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 3.2301 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 0.6478 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 1.6350 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 2.5579 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 2.6043 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 3.6050 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 -1.8816 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 -2.1928 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 0.1218 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 3.1670 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 1.4251 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4305 1.9744 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 0.2576 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 -0.3454 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 1.3437 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 2.5197 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 -2.4376 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 -2.9841 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -2.8876 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 -2.5323 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -1.2048 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 1.2224 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7402 1.4481 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 -0.1425 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 0.9425 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 0.7730 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 -0.4903 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 2 3 0 0 0
6 13 1 0 0 0 0
7 11 2 3 0 0 0
7 14 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)14-19(5)22(20)24/h8,10,12,14-15H,6-7,9,11,13H2,1-5H3
4.3 InChlKey
WJKQTIOYPFPGQW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(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
