3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
4.4535 0.3373 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7387 1.7910 0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 -2.7635 -0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 -0.5623 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 -1.1374 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8064 0.1615 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 -0.1467 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4362 -0.6638 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 -1.9650 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 0.1854 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 -1.4697 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 0.6807 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 -1.6549 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6488 0.9801 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -1.5467 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 0.6023 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5736 -1.1334 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5533 0.1686 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2651 0.8190 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 -0.9002 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4885 1.4327 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 -0.3031 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7745 0.8415 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4863 1.4921 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2409 1.5033 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0181 1.1594 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0375 2.0920 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 -1.4169 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3337 -0.9312 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 -2.9985 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 0.8601 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 -2.1699 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 1.7106 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 -2.7384 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5039 0.9785 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 -2.1259 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1987 -0.3413 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6847 0.8193 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 0.1755 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4532 2.4283 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5640 -0.6833 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3618 0.8509 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8494 2.0081 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1916 2.0277 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2965 0.9414 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0238 0.2312 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7651 2.3305 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0736 3.0405 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0346 1.6429 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 20 2 0 0 0 0
13 34 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(4-ethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C24H22O3/c1-2-26-22-15-11-21(12-16-22)24(25)17-10-19-8-13-23(14-9-19)27-18-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3/b17-10+
4.3 InChlKey
DZBMIWJIJRIBEG-LICLKQGHSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCC3=CC=CC=C3
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
