3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-2.3054 3.2717 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 3.1735 1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -3.5765 0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 1.9786 0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6625 1.3912 -1.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 1.6405 -0.4078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 1.1547 0.1223 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8679 1.7316 1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 1.0065 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 2.6005 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 -0.1083 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 2.1108 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 0.0922 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 -1.3379 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 2.3263 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 -0.8947 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4451 -2.3554 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -2.1353 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 1.8704 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 0.9589 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 -0.5058 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 -3.7403 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 -1.2293 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2260 -1.1363 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2875 -2.5834 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0355 -2.4904 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 -3.2139 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 0.9346 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 2.3081 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 1.2206 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0174 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 3.6176 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 2.6619 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 1.7582 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7315 -1.4476 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -0.7215 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 -2.9374 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 0.9349 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 2.9180 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 1.7034 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 1.2148 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 1.1422 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 -4.7680 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 -3.0796 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2860 -3.6261 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -0.7513 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9829 -0.5829 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -3.1465 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 -2.9813 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 -4.2681 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-methoxy-2-oxo-N-(2-phenylethyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
4.2 InChl
InChI=1S/C21H23N3O3/c1-27-16-7-8-18-17(13-16)21(19(25)23-18)10-12-24(14-21)20(26)22-11-9-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,26)(H,23,25)/t21-/m1/s1
4.3 InChlKey
AZQNUNVTQHIIMX-OAQYLSRUSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC(=O)[C@@]23CCN(C3)C(=O)NCCC4=CC=CC=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
