3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-2.5983 1.9400 1.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -1.9254 -1.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 -1.4633 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3393 -0.6353 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 1.2403 -1.9883 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 0.0115 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 0.7439 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -1.2018 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 0.5405 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 0.2721 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 0.2456 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1314 -1.7002 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7797 -0.9765 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 0.1630 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 0.5900 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -0.1581 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 0.3976 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1025 -0.3375 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 -0.4628 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 0.0927 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 3.1090 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4400 -0.4854 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 0.8081 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 -2.6533 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -0.4777 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 1.2104 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 -0.2517 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 0.7303 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 -0.7935 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 0.2117 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 -1.4510 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 3.2625 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 3.0411 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5041 3.9683 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 -2.3170 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5650 0.5568 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3608 -1.1682 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3446 -0.7646 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-10,18,20H,1-2H3/b8-5+
4.3 InChlKey
YROJPKUFDFWHAO-VMPITWQZSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 长叶哥纳香 |
Longleaf Goniothalamus |
Goniothalamus gardneri |
7. 相关靶点
8. 相关疾病
