3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.5095 -0.0147 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 -1.1050 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 3.4660 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 -0.9544 0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -2.9542 -0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 -0.6878 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 0.2429 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 1.5850 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 -2.1210 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 2.0592 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 -0.2329 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 2.2889 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 1.1267 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 1.2080 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7571 3.4907 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 -2.8338 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -4.3491 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 1.3887 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 0.3405 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8365 0.4901 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 -0.7953 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3223 -1.6389 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 -2.4531 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 -2.2461 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 1.4514 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 3.8091 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 4.1184 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 3.6718 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 -3.4669 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -3.1290 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -1.8121 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -4.9725 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -4.7565 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 -4.4510 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 2.3895 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 -0.6193 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3740 1.4069 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4327 -1.0725 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 -2.6963 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 12 2 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 3 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(dimethylamino)methyl]-2-(furan-2-ylmethylidene)-6-hydroxy-4-methyl-1-benzofuran-3-one
4.2 InChl
InChI=1S/C17H17NO4/c1-10-7-13(19)12(9-18(2)3)17-15(10)16(20)14(22-17)8-11-5-4-6-21-11/h4-8,19H,9H2,1-3H3
4.3 InChlKey
HOBSMAHCDHPHMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)C(=CC3=CC=CO3)O2)CN(C)C)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
