3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.9844 0.1531 1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -1.0644 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 1.0646 -0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 -0.3462 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 -1.1975 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1014 1.0130 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 -1.0943 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 -0.3175 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 1.8102 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -0.2090 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 -1.5672 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -0.5980 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 -0.6686 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 0.3528 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0316 0.2294 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 1.2507 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 1.1890 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 -2.2360 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2178 -0.7417 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 0.8683 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 1.5858 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 -2.0243 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 -1.3759 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 2.0761 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 2.7490 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1551 -0.7326 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 -0.0246 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 1.6262 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 -2.5306 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 -1.7584 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -1.4111 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 0.4108 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 0.1818 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 1.9985 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2099 1.8885 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 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 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzyl-2,7-diazaspiro[3.5]nonan-3-one
4.2 InChl
InChI=1S/C14H18N2O/c17-13-14(6-8-15-9-7-14)11-16(13)10-12-4-2-1-3-5-12/h1-5,15H,6-11H2
4.3 InChlKey
RXJFGKKSPAGPCK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC12CN(C2=O)CC3=CC=CC=C3
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
