3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-1.4000 1.9954 1.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 2.8897 -1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 -0.4745 -1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6214 -2.1503 -0.8877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1940 0.0379 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 1.0553 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2199 0.6119 -0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6640 0.0260 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 -0.1400 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 1.7141 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -0.4224 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -0.6541 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 0.0257 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 1.2262 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1492 -0.0121 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 -1.8557 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 -1.0728 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 1.1244 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 2.3837 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -1.0725 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 1.1244 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 0.0260 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 -3.1260 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 2.7472 -2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4874 -3.9750 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 -3.2315 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9294 1.1989 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 1.4891 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 0.5911 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 -1.0007 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 -0.6149 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 -1.3992 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 -0.1319 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 -0.5797 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 1.7184 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 -1.9175 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1792 -1.7526 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 -1.9007 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4904 1.9868 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 3.1421 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 1.5709 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 2.8631 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 2.0116 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 -3.3768 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 3.6426 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 1.8924 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6409 2.7037 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 -4.8849 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 -3.7793 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -3.9999 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 -2.9292 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 -3.6895 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9686 1.0368 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 1.3339 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5784 2.0912 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
16 23 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C22H28O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-10,12-15H,1,8,11H2,2-6H3/t15-,22-/m1/s1
4.3 InChlKey
MVOMQPWLJRZYDT-IVZQSRNASA-N
4.4 Canonical SMILES
CC(CC1=CC(=C(C=C1)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC
4.5 lsomeric SMILES
C[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@]2(C=C(C(=O)C=C2OC)CC=C)OC
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
