3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.7891 1.3955 1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 -4.0206 0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -0.6430 0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 1.5882 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1855 1.0124 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 3.0897 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -0.4628 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 3.4462 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -1.4114 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 2.7688 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -1.9532 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 -1.7466 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 1.9106 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -2.8302 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -2.6237 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 -3.1655 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 1.2410 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 1.7630 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 0.0855 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9673 1.1297 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5523 -0.5478 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 -0.0257 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8647 1.0452 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 1.1366 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 1.5896 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 3.6424 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 3.4480 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -0.7363 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 -0.6057 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0819 4.5303 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 3.2225 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 3.0205 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 1.8731 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -1.6970 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -1.3371 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 1.6678 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -3.2474 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1193 -2.8775 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 2.6709 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7389 -0.3362 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 1.5432 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -1.4478 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 -4.1388 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 -1.4251 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol
4.2 InChl
InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+
4.3 InChlKey
HLWUXTFOZZSNLD-HNQUOIGGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC(CCC=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCC(CC/C=C/C2=CC=C(C=C2)O)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
7. 相关靶点
8. 相关疾病
