3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
1.3336 -3.0641 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -0.6279 1.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 3.2469 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 -0.4587 0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 -2.0388 -0.6113 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -0.6526 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5156 -0.6263 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -0.1484 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0343 -0.9439 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 0.1139 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -2.0888 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 -0.7431 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 1.4583 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 -0.3399 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 -0.2942 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 -3.1626 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 1.9295 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4416 0.1720 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3436 1.0596 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 0.2961 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -0.7805 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 1.4891 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 4.0807 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 -0.6640 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9255 1.6055 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7133 0.5290 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1996 0.6531 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 0.3726 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 -1.3387 2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 0.9370 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1486 -0.6321 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 -2.0225 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 -0.4670 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 2.0791 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 -0.9586 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -3.3168 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -2.9628 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3734 -4.0679 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 -0.5153 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 1.1456 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2793 1.4401 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -1.7158 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 2.3344 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 5.0932 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 3.7772 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 4.1339 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7141 -1.5104 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3830 2.5394 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6089 0.3353 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5088 1.6868 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6424 0.0371 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 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 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-methoxy-1-methyl-1'-[2-(4-methylphenyl)acetyl]spiro[indole-3,3'-pyrrolidine]-2-one
4.2 InChl
InChI=1S/C22H24N2O3/c1-15-4-6-16(7-5-15)12-20(25)24-11-10-22(14-24)18-13-17(27-3)8-9-19(18)23(2)21(22)26/h4-9,13H,10-12,14H2,1-3H3/t22-/m1/s1
4.3 InChlKey
PRKWOOZJAWLICK-JOCHJYFZSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CC(=O)N2CC[C@@]3(C2)C4=C(C=CC(=C4)OC)N(C3=O)C
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
