3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 27 0 0 0 0 0 0 0999 V2000
-3.4874 1.5111 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 2.6990 -0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 -2.7689 -0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 0.6635 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -0.4172 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 0.4684 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 2.0411 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -1.6930 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 -0.8074 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 -1.8880 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 -0.2236 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 -0.0620 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 0.1263 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 -0.5479 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 0.8987 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 2.6340 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 2.0352 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -0.9741 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 -2.8792 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 1.1836 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 3.5887 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 -2.5108 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 -1.6348 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5095 -0.3292 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 -0.2142 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 1.0634 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 1.3869 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 3 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(hydroxymethyl)-3-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
4.2 InChl
InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3
4.3 InChlKey
PWAULXVZWSFORA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C#CC1=C(C=CC(=C1CO)O)O
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
