3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
1.6809 2.9388 -0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 4.8103 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 -0.6225 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 0.3467 0.5408 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 -1.3225 1.4870 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8586 0.6505 1.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 1.5913 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 1.3547 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 0.6233 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 1.3386 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5366 0.6372 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 1.5962 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0368 -1.6176 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 -2.5458 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5568 -0.3130 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 -2.8157 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5779 -0.5853 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0166 -1.5189 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6241 2.7760 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 0.3011 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 3.6448 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 0.4319 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 -0.2882 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 -0.3504 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 3.2693 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 -0.9154 2.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 -1.0160 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 -2.0686 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3061 -1.1832 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -3.2887 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8188 -2.4031 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9856 -3.4558 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 2.1443 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 0.4002 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7530 0.8927 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6587 -0.4023 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7039 1.0903 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 2.3406 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 1.6054 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 -0.1229 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8741 -2.1553 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 -2.1283 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 -3.5001 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0337 0.3206 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 0.2883 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 -3.4306 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -3.3935 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4778 -1.0332 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8864 0.3599 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7954 -1.7471 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2065 -1.0116 -2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7235 0.4201 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8832 1.1356 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5195 0.7242 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8489 -0.4190 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -1.3380 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 -0.1552 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 1.5572 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 2.4658 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 4.0206 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 3.7283 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 -0.8166 3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3308 -1.6837 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1752 0.0331 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 -1.9526 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2002 -0.3682 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7693 -4.1086 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0920 -2.5321 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3855 -4.4054 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 58 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 19 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-benzyl-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
4.2 InChl
InChI=1S/C26H37N3O3/c1-20-23(24(30)27-15-18-28(2)22-11-7-4-8-12-22)26(32-25(20)31)13-16-29(17-14-26)19-21-9-5-3-6-10-21/h3,5-6,9-10,22H,4,7-8,11-19H2,1-2H3,(H,27,30)
4.3 InChlKey
LFNASJBFCZGGSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2(CCN(CC2)CC3=CC=CC=C3)OC1=O)C(=O)NCCN(C)C4CCCCC4
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
