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
-0.0010 -1.3338 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 0.7274 -2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 -0.8379 3.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 0.7493 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1550 0.5707 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.0135 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 2.6813 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 0.1626 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 -0.2019 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 2.0967 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 1.9186 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 4.1222 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 -0.4142 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 -0.2622 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -0.9838 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 -1.0006 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 0.1702 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -0.8796 1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 -0.9763 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7175 -1.6784 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -0.3992 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7961 -1.6179 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -1.6010 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 -1.0659 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 5.0347 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 -3.0656 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 -2.2134 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 5.9683 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8875 -3.5871 2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -2.0697 -3.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 2.6966 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 2.3795 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9947 4.3977 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 4.2843 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0963 -0.4238 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 0.2637 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 -1.4180 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 -2.2585 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 -0.4012 -3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 -2.1515 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4530 -1.0443 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4618 -1.4898 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4546 -0.1110 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4651 -1.1677 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 4.9308 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 -1.7452 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 -3.7361 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2824 -3.2196 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 0.6359 -3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -1.3676 3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 6.1191 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 6.5981 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -4.6534 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 -2.9652 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 -2.9401 -4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -1.0898 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 17 1 0 0 0 0
2 49 1 0 0 0 0
3 18 1 0 0 0 0
3 50 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 17 2 0 0 0 0
9 14 1 0 0 0 0
9 18 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 25 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
28 51 1 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
2,6-bis(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
4.2 InChl
InChI=1S/C27H26O3/c1-4-7-18-10-12-25(28)21(14-18)23-16-20(9-6-3)17-24(27(23)30)22-15-19(8-5-2)11-13-26(22)29/h4-6,10-17,28-30H,1-3,7-9H2
4.3 InChlKey
PLBCEMUNKQWXGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C=C1)O)C2=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
