3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
2.4013 -2.4213 -0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 -1.4195 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 0.6749 0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 1.6880 -1.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9277 0.8088 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 0.9972 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 -0.6556 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1029 -0.1887 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -1.2648 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 -1.3526 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 2.1619 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4832 -0.2635 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 -0.8195 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5140 2.1124 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 0.9098 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 0.1937 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 -1.3278 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 0.6985 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 -0.8227 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 0.1903 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3926 0.1006 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 1.0432 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 1.4416 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 -2.4192 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 3.0934 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 3.0148 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2786 0.9026 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 0.5861 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2569 -2.1172 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 -1.2651 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 -2.1290 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 1.9148 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3642 0.6036 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 0.2878 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 -0.9635 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-7-hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-3H-inden-1-one
4.2 InChl
InChI=1S/C17H14O4/c1-21-15-6-5-10(8-14(15)19)7-12-9-11-3-2-4-13(18)16(11)17(12)20/h2-8,18-19H,9H2,1H3/b12-7+
4.3 InChlKey
DTYRWCZQDOSZHB-KPKJPENVSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=C2CC3=C(C2=O)C(=CC=C3)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/2\CC3=C(C2=O)C(=CC=C3)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
