3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-0.6181 -0.8336 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 1.5449 -1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 -3.8565 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 0.2521 -1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7460 1.9880 -0.3567 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 3.7630 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 2.6325 1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 3.4343 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 2.3199 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 3.0957 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8498 1.6420 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 4.0020 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6278 0.4587 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 -0.6560 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 0.4622 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 -1.7559 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7410 -0.6545 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0784 -1.7876 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 -2.7599 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 -2.1029 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 -2.6597 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 -2.0963 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -1.1811 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -2.4603 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 -0.6375 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4136 -1.9166 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -1.0053 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 0.7686 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 4.6857 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 1.7263 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 2.9128 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 2.5857 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 4.2856 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 1.4950 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 3.1812 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4293 2.8141 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 3.9896 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 1.3753 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 2.5142 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 3.1115 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 4.2606 3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 4.8273 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8285 -0.6451 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 -2.6470 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6674 1.3659 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7701 -3.6553 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 -0.8960 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 -3.1681 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2497 -2.2032 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 -0.6219 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 1.4598 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 -0.0227 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 1.3481 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 3 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C23H25NO4/c1-15-8-10-24(11-9-15)14-19-20(25)7-6-18-22(26)21(28-23(18)19)13-16-4-3-5-17(12-16)27-2/h3-7,12-13,15,25H,8-11,14H2,1-2H3
4.3 InChlKey
ITFYZJMUEBSMOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCN(CC1)CC2=C(C=CC3=C2OC(=CC4=CC(=CC=C4)OC)C3=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
