3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
3.7102 0.4391 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 -1.9113 0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 2.8675 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2972 -0.2111 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 0.5547 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3519 0.4773 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 -0.7087 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 1.7020 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -0.6700 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3196 1.7407 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 0.5952 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 0.3458 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1769 -0.3502 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 -0.3981 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 0.2867 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8299 -0.7076 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 -1.2107 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 0.5567 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2567 -0.5820 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5237 -1.9977 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3788 -1.1643 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1287 0.6032 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9460 -0.2573 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 -1.6131 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 2.6988 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1846 -0.5161 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 1.2408 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 1.5273 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -1.3118 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3076 1.1723 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5701 -1.9231 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1471 1.2305 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4489 0.3694 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9405 -0.6471 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4983 -1.3866 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -2.1024 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7594 -2.8463 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 -2.0819 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 -1.8395 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5652 1.3086 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -2.6212 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7940 3.6120 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 -0.8737 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 41 1 0 0 0 0
3 8 1 0 0 0 0
3 42 1 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 2 3 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 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
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(4-hydroxyphenyl)ethenyl]-2-(3-methylbut-2-enoxy)benzene-1,3-diol
4.2 InChl
InChI=1S/C19H20O4/c1-13(2)9-10-23-19-17(21)11-15(12-18(19)22)4-3-14-5-7-16(20)8-6-14/h3-9,11-12,20-22H,10H2,1-2H3
4.3 InChlKey
SHDVQVBZYNRISV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=C(C=C(C=C1O)C=CC2=CC=C(C=C2)O)O)C
4.5 lsomeric SMILES
-
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
