3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
4.7671 2.0541 -0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 2.0540 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 1.9455 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -0.0379 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -0.0440 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8452 0.7038 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 0.7034 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -1.4182 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8341 -1.4169 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 0.6055 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 0.6091 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 0.0651 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 0.0630 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0592 -2.0570 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 -2.0575 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 0.0334 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 0.0314 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1706 -1.3152 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1639 -1.3175 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 0.7958 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -2.0276 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -2.0229 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 1.6303 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 1.6329 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9383 0.6297 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9344 0.6262 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 -3.1311 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 -3.1317 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 -0.9774 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -0.9782 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1196 -1.8125 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1121 -1.8163 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 2.3904 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 2.3888 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 16 2 0 0 0 0
10 23 1 0 0 0 0
11 17 2 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one
4.2 InChl
InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+
4.3 InChlKey
YNVAHBUBGBLIEY-WGDLNXRISA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=CC(=O)C=CC2=CC=CC=C2O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2O)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
