3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
4.5104 -0.4305 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3940 2.0375 -1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4609 1.6723 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -1.4106 -0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 0.5997 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 0.2885 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 -0.2823 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 0.5931 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -1.6699 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 0.3646 -1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 -0.1095 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -2.2934 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 1.1339 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -2.0435 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0286 0.9638 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 -1.4273 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1621 1.9798 2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 -1.4257 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 -0.8573 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7631 -0.2847 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -0.8545 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 -0.2860 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 1.4087 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 0.2894 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6071 1.5513 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4003 0.4925 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0470 0.8396 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 1.5403 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -2.3449 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 -1.5990 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 1.0167 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 -0.3758 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.2225 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 0.5516 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 -2.5220 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 -3.2469 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -2.0319 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -3.1045 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0147 1.4054 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1525 0.0586 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 2.8893 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 1.5775 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6084 2.2558 3.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -1.8733 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 -0.8475 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 -0.8761 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 0.1613 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 1.2751 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 2.3263 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7501 1.1081 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9634 -0.6563 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7272 2.4536 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9274 0.6961 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7257 -0.3690 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1081 0.6099 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 13 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethyl-8-[(4-morpholin-4-ylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]decan-3-one
4.2 InChl
InChI=1S/C20H29N3O3/c1-2-23-19(24)15-20(26-23)7-9-21(10-8-20)16-17-3-5-18(6-4-17)22-11-13-25-14-12-22/h3-6H,2,7-16H2,1H3
4.3 InChlKey
LEBJFGWVEIXIFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=O)CC2(O1)CCN(CC2)CC3=CC=C(C=C3)N4CCOCC4
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
