3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-1.4480 -1.1419 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -2.0833 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -0.5200 2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 0.1585 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -0.3059 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 1.9941 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 1.5265 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -0.7418 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5428 -0.2741 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 -0.4277 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 1.0939 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 -0.8732 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -0.6296 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 3.4565 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 -1.1968 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3467 -1.0034 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 -1.0751 2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -1.1641 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2565 -1.2064 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 3.9267 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 -1.1679 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -1.1809 -1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -1.1893 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -1.2022 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1758 0.2538 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6247 -1.2301 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 4.4629 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1891 0.1467 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4012 0.9631 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5097 0.6310 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 2.2325 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -0.1756 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 1.4635 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 3.7084 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 4.0218 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 -1.5436 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9801 -1.8219 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0438 -1.3090 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 -1.3306 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 3.8343 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -1.1733 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -1.1766 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 -2.2789 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -1.1954 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9601 -1.2139 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3082 -1.7750 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 -1.8104 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6289 0.5899 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -0.7887 3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 4.7882 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 4.5846 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3576 0.7742 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9798 0.6692 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0152 1.8564 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3689 0.0455 2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9199 1.6300 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 43 1 0 0 0 0
3 13 1 0 0 0 0
3 49 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 10 1 0 0 0 0
5 13 2 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 25 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
20 27 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol
4.2 InChl
InChI=1S/C27H26O3/c1-4-7-19-10-13-22(14-11-19)30-26-18-21(9-6-3)17-24(27(26)29)23-16-20(8-5-2)12-15-25(23)28/h4-6,10-18,28-29H,1-3,7-9H2
4.3 InChlKey
HFHHTRIAKONNBG-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=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
