3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
0.3881 2.2157 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 2.2211 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 -2.0630 -2.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4225 -1.5967 1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 -2.9399 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 -3.7246 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 3.0200 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 3.8015 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 3.9702 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 4.8842 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 5.0482 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 5.8194 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 2.1838 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 2.1232 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.3053 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 1.1056 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 0.5307 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 0.2709 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -0.3782 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 -0.7740 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -0.7989 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -0.6955 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 -0.8181 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 -1.8417 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 -1.6593 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 -1.6844 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 -1.6788 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -2.8308 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 -2.0993 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -2.7522 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 -1.5674 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0968 -0.4738 2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5234 -3.3420 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1604 -4.7810 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 3.1550 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 4.3122 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 4.4667 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 3.4345 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 5.4653 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 4.4182 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 4.6200 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 5.7480 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 6.3921 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 6.5449 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 1.3335 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 1.0469 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 0.5494 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 0.3352 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 -0.4675 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 0.1587 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 -0.4989 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -1.9189 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 -1.9791 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 -3.6302 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 -1.9833 -3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -0.4775 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 -1.9197 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 -0.5703 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 0.4686 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -0.4762 3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2516 -4.0073 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0317 -3.9216 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0843 -2.4890 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8923 -5.4628 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 -5.3614 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5977 -4.4119 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 51 1 0 0 0 0
24 28 2 0 0 0 0
24 52 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dimethoxyphenyl)-1-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]cyclohexyl]prop-2-en-1-one
4.2 InChl
InChI=1S/C28H32O6/c1-31-22-12-8-20(18-24(22)33-3)10-14-26(29)28(16-6-5-7-17-28)27(30)15-11-21-9-13-23(32-2)25(19-21)34-4/h8-15,18-19H,5-7,16-17H2,1-4H3/b14-10+,15-11+
4.3 InChlKey
NQDROBVIYYEMDQ-WFYKWJGLSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2(CCCCC2)C(=O)C=CC3=CC(=C(C=C3)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2(CCCCC2)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)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
