3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-5.2851 -2.2843 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8530 -1.4629 0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 1.2478 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0652 0.2992 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 1.8591 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -1.0523 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 0.7826 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 2.3307 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 1.6644 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 0.8449 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 -1.9204 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 -0.0856 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 -1.4372 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 1.4259 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 -0.5119 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 0.6503 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -1.2877 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 -0.7065 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 2.4873 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5713 -2.8433 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 0.6574 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 2.5091 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 -1.4461 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4253 1.8312 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 3.0351 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 2.1687 -2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 -2.9718 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 0.3032 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2189 2.4825 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -0.9925 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 1.1086 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 -2.3361 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 3.2899 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 1.8264 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0507 -1.7815 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 -3.2914 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3657 -3.3710 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -2.9752 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 35 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 12 2 0 0 0 0
7 24 1 0 0 0 0
8 19 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
14 16 1 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 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1Z,3R)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol
4.2 InChl
InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4-/t15-/m1/s1
4.3 InChlKey
MTYGOTBQCBXZQD-IJVDHGTGSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(C=C)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C\[C@@H](C=C)C2=CC=C(C=C2)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
