3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-1.0665 -1.4049 -3.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -4.0326 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 1.4561 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 4.8499 -1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8816 -1.0688 1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 -0.7822 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1858 3.3631 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7309 -0.5711 -1.5880 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9970 -0.8552 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 -1.4867 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 -0.0759 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 0.9070 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -1.9654 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 -2.8161 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 -1.8635 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 -0.3306 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 -3.3243 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 -3.1976 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 1.6750 -2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 1.3888 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 -2.7190 -2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -2.3936 2.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7499 0.4499 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 -1.3554 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 3.0152 -2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 2.7290 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 3.5423 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8948 0.2009 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 -0.9625 2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4885 -1.6043 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7640 -0.8262 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 0.1598 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 -5.4314 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 2.7487 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -0.0202 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 1.4164 2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 5.3232 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 1.0563 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 2.4928 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4861 2.3128 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 -0.7750 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 -1.9298 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8016 -0.6142 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 -0.3273 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 0.9968 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -1.6889 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 -3.4143 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 -4.3364 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 1.2740 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 0.7789 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0107 -3.0158 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 -2.7821 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8714 -2.3957 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 -1.9695 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 3.6439 -3.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 3.0779 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 -1.7694 -4.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 0.8101 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1616 -2.4061 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -5.9697 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -5.7302 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -5.7001 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 2.7004 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 3.2299 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 3.3503 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 -0.9741 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 1.5757 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9147 -0.4376 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 5.2660 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 6.3823 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 4.8131 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 0.9039 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 3.4696 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 3.0595 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 57 1 0 0 0 0
2 18 1 0 0 0 0
2 33 1 0 0 0 0
3 23 1 0 0 0 0
3 34 1 0 0 0 0
4 27 1 0 0 0 0
4 37 1 0 0 0 0
5 31 1 0 0 0 0
5 68 1 0 0 0 0
6 29 2 0 0 0 0
7 40 1 0 0 0 0
7 74 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 2 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 2 0 0 0 0
19 25 1 0 0 0 0
19 49 1 0 0 0 0
20 26 2 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 29 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 28 1 0 0 0 0
24 30 2 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
28 31 2 0 0 0 0
28 58 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 38 1 0 0 0 0
35 66 1 0 0 0 0
36 39 2 0 0 0 0
36 67 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 40 2 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C33H34O7/c1-38-27-14-7-21(8-15-27)28(16-9-23-6-13-26(35)19-32(23)39-2)29-18-24(33(40-3)20-31(29)37)10-17-30(36)22-4-11-25(34)12-5-22/h4-8,11-15,18-20,28,34-35,37H,9-10,16-17H2,1-3H3
4.3 InChlKey
SLJWKFROLINAGW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(CCC2=C(C=C(C=C2)O)OC)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)OC)O
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
