3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
2.4358 0.7723 -2.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 4.3181 -1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 0.2813 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 0.2457 3.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 -6.6278 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2078 0.8072 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 -0.4945 -0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4116 -1.7070 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 0.7783 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 -0.2915 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -2.2468 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 2.5791 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 1.3900 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 3.2267 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 1.3562 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 3.0492 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 3.1569 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7270 0.0853 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -3.4139 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 2.5455 -2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 -0.4879 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6278 1.5828 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 0.2659 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 -0.3074 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 -3.1899 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 -4.7181 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 0.0696 2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 1.3774 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -4.2699 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 -5.7980 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -5.5739 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 1.3422 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7185 1.2209 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 4.8381 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 0.6652 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2457 1.1503 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0980 1.0288 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 0.9936 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 -0.8402 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 -1.4435 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 -2.5331 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 -1.4380 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2913 -2.5352 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 0.9447 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 4.2991 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 2.8443 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 3.5114 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 3.6044 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 2.9480 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -0.7740 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1566 1.0193 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2498 1.1148 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7272 0.5582 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 -0.4601 3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 -2.1782 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 -4.9050 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 1.3112 -3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 -4.0817 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2766 -6.8116 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3984 1.4652 3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 1.2486 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 4.1592 -3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7824 5.1111 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 5.7621 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4656 0.7771 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1042 -0.1139 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6344 1.6400 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 1.1244 2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 0.9086 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1865 0.5050 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6588 -6.2897 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4632 0.7176 -0.2281 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 17 1 0 0 0 0
2 34 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 27 1 0 0 0 0
4 70 1 0 0 0 0
5 31 1 0 0 0 0
5 71 1 0 0 0 0
6 38 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 39 1 0 0 0 0
8 11 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 18 2 0 0 0 0
10 21 1 0 0 0 0
11 19 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 28 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
26 56 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
32 36 1 0 0 0 0
32 60 1 0 0 0 0
33 37 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propyl]-4-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C32H34O6/c1-37-31-20-30(36)29(18-23(31)5-3-4-21-6-11-24(33)12-7-21)27(16-10-22-8-13-25(34)14-9-22)28-17-15-26(35)19-32(28)38-2/h6-9,11-15,17-20,27,33-36H,3-5,10,16H2,1-2H3/t27-/m1/s1
4.3 InChlKey
ZYWXNHLCUWCEQV-HHHXNRCGSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1CCCC2=CC=C(C=C2)O)C(CCC3=CC=C(C=C3)O)C4=C(C=C(C=C4)O)OC)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1CCCC2=CC=C(C=C2)O)[C@H](CCC3=CC=C(C=C3)O)C4=C(C=C(C=C4)O)OC)O
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
