3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
4.2947 0.8008 1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0142 0.7253 -0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 -2.9497 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 -0.9851 -0.4367 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 -0.1811 -1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 1.6165 -0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 0.3583 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -1.1686 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 1.0344 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 -1.6802 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 0.4780 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5163 1.1578 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 1.6298 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 -1.7247 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 -0.9957 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 -0.9852 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 -0.1319 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 0.3580 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5586 0.2721 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 1.2285 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3965 1.1426 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -1.6456 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 -1.4696 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 0.8887 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 2.1170 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 -2.7610 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -1.5018 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 0.7178 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 0.9621 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0473 1.9223 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1395 0.2599 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 1.5982 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 2.6404 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 -1.5314 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -0.0049 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -0.0711 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 1.6226 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3120 1.4968 1.1666 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 14 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 20 2 0 0 0 0
6 21 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 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 34 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 21 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
4.2 InChl
InChI=1S/C15H17N3O3/c19-14(12-9-11-1-4-16-10-13(11)17-12)18-5-2-15(3-6-18)20-7-8-21-15/h1,4,9-10,17H,2-3,5-8H2
4.3 InChlKey
VYMHLXXUXCPDBH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12OCCO2)C(=O)C3=CC4=C(N3)C=NC=C4
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
