3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
6.9315 2.4551 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4167 -1.1431 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0145 0.6160 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6523 1.5977 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -2.0615 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 -1.9411 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1169 -0.6579 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9138 -0.1141 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3791 0.6970 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0533 -0.9186 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6871 1.1293 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3111 -0.3475 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7330 0.2065 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4294 1.0280 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -1.5807 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0320 1.2615 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 -0.1036 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 -1.1145 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 -0.7173 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4708 -1.1485 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2899 1.8325 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 -0.9783 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -0.8471 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 -0.4194 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 -0.1443 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 3.3330 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2102 -2.5388 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0250 -0.3905 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6861 3.0100 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5537 1.3956 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9049 -1.9822 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 -2.6407 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 1.9283 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 0.5349 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 0.5358 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 -2.0940 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5893 -1.7018 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2321 -1.9209 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3067 2.9075 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 0.5472 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 0.8225 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3332 3.3465 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1862 4.3446 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0982 3.1127 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6200 -2.9856 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7858 -2.7403 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1950 -3.0170 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9802 0.1122 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1070 -0.8816 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8804 -1.1063 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 3.5487 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1579 3.3036 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7355 3.2915 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 21 2 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 25 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
4.2 InChl
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+
4.3 InChlKey
HMJSBVCDPKODEX-NXZHAISVSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)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
