3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.3907 0.4655 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6062 -1.2472 -1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9917 0.1165 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 1.4362 0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 -2.7489 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 2.6823 -1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 -0.6197 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 -0.8375 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -0.6163 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 0.5643 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 -1.5993 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -1.3406 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -0.6008 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 0.0906 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7709 0.0420 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7958 -0.7385 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7269 0.7576 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 1.6892 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9813 0.7334 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 1.5957 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 0.3941 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -2.6050 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 -0.4232 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8563 2.8096 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1284 -2.3732 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2005 0.0306 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3140 -1.6632 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 2.6115 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 1.2500 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5747 0.3373 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -2.6748 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 -3.2166 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 -2.9911 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 0.3796 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 -1.1808 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5206 -0.8990 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 2.9150 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 3.3819 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 3.2057 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 2.4467 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 11 2 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 18 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 21 2 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C18H16O6/c1-21-13-7-4-10(17(22-2)18(13)23-3)8-15-16(20)12-6-5-11(19)9-14(12)24-15/h4-9,19H,1-3H3/b15-8-
4.3 InChlKey
JGOPTESGPYJSBC-NVNXTCNLSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)OC)OC
4.5 lsomeric SMILES
COC1=C(C(=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)OC)OC
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
