3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
4.2881 -1.3974 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -0.0858 -0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 -0.2392 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 2.9844 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 -2.9574 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 1.2461 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 -0.4118 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -0.9866 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 0.8556 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 0.0628 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 1.8749 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 -1.4288 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6320 -1.0860 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 1.7829 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 1.1398 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 1.8062 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 0.6874 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -0.4775 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 0.6749 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 -1.7153 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5068 -1.7562 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 -0.5731 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 -1.3816 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 -1.8345 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 1.3179 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 0.5873 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -0.3791 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 0.3654 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 2.7253 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 2.2690 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0999 -2.4093 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1937 -0.6665 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -0.7044 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3167 -1.9407 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 2.8563 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2022 1.5855 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 -2.6229 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3371 -0.6215 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 -2.8057 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 39 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 3 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C16H17NO5/c18-11-1-2-12-13(9-11)22-14(15(12)19)10-17-5-3-16(4-6-17)20-7-8-21-16/h1-2,9-10,18H,3-8H2
4.3 InChlKey
RDYSLXCEXOQXSN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12OCCO2)C=C3C(=O)C4=C(O3)C=C(C=C4)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
