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
3.2754 0.4020 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 -4.2925 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6597 2.9911 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4275 0.8749 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -1.4752 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -0.6459 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 -0.4077 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 -2.7806 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -1.2268 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 0.1567 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 -1.9514 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 -3.0187 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 0.2389 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -0.1023 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 1.5762 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2224 2.1972 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 1.4641 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 -0.9051 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 1.7099 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 -0.6592 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0886 0.6482 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6164 3.5565 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 1.6499 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 0.6251 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -3.6173 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -2.0272 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -2.1776 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -0.2790 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 -0.3586 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 0.7024 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5547 2.0880 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 2.2953 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9120 -1.9400 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 -1.4957 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9318 3.9264 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6193 3.5195 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6201 4.2851 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 2.3398 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8325 0.6783 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1503 1.5367 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 -4.9040 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9051 3.5920 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8843 0.0243 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 19 1 0 0 0 0
3 42 1 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 3 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[3-hydroxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H20O4/c1-13(2)7-8-23-17-10-15(9-16(20)12-17)4-3-14-5-6-18(21)19(22)11-14/h3-7,9-12,20-22H,8H2,1-2H3
4.3 InChlKey
VTVCNHGBLVBJAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC(=CC(=C1)O)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
