3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-4.7685 1.8465 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 1.8464 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0071 1.4469 -1.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 -0.3205 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 -0.3258 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 0.4913 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 0.4911 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 -1.7043 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 -1.7030 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 0.2523 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4471 0.2555 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0639 -0.0809 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0592 -0.0826 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 -2.2762 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 -2.2766 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1706 -1.4645 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -1.4665 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.2621 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -0.2638 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 0.4193 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 2.5886 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 2.5890 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 -2.3714 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -2.3673 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 1.1705 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 1.1725 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9348 0.5447 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9307 0.5418 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1439 -3.3539 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 -3.3546 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1197 -1.9100 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1122 -1.9133 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 -1.1628 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1531 -1.1630 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 2.2764 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 2.4660 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 3.6465 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 2.4655 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 2.2780 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 3.6469 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 22 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 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 18 2 0 0 0 0
10 25 1 0 0 0 0
11 19 2 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,4E)-1,5-bis(2-methoxyphenyl)penta-1,4-dien-3-one
4.2 InChl
InChI=1S/C19H18O3/c1-21-18-9-5-3-7-15(18)11-13-17(20)14-12-16-8-4-6-10-19(16)22-2/h3-14H,1-2H3/b13-11+,14-12+
4.3 InChlKey
RCZMPCUUTSDNAJ-PHEQNACWSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C=CC(=O)C=CC2=CC=CC=C2OC
4.5 lsomeric SMILES
COC1=CC=CC=C1/C=C/C(=O)/C=C/C2=CC=CC=C2OC
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
