3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.4158 -2.5101 0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 -2.2136 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0381 -0.2078 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 2.3883 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 -1.5297 -0.6333 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6805 -0.8723 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7922 -0.5270 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 -0.1166 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 -1.0746 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3499 -0.1614 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 0.5480 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 -0.7692 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 -0.1404 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 1.8511 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8681 0.1378 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -3.7029 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8955 0.4741 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 2.4656 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9540 1.7773 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3841 1.0445 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 0.0696 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4400 1.8825 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4642 0.9078 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9800 1.8143 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -1.5351 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 -2.0195 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -1.6131 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 -0.1734 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 0.3721 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -0.2488 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 0.6529 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -0.7973 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 0.0743 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 0.7716 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 -1.0235 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -1.7253 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 -1.1512 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 2.3968 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -4.4491 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -4.0986 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 -3.5568 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 3.4810 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9703 1.1083 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 -0.6311 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8414 2.5888 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8844 0.8551 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8020 2.4671 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0009 3.2845 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8989 -1.9261 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3732 -1.5475 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4193 -2.1949 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 9 2 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
4.2 InChl
InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3
4.3 InChlKey
XYIISUAVSYEQLI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)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
