3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.0386 -2.0501 0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 -3.1480 -1.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 0.2593 0.4882 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -1.4092 -1.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 1.4875 -2.5834 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 -0.7021 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -0.3956 -0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4506 0.2166 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 0.0071 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 0.9815 2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7869 0.8408 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 1.0138 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 1.3184 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 1.9099 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 -1.4798 -2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 1.0702 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -2.2745 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 2.0047 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5934 2.3751 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 2.5437 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 2.9167 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9378 2.9987 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -2.8983 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -2.0517 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 -1.5564 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -1.7595 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 -0.7691 2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 -0.9723 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 -0.4771 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -0.6592 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 -1.7279 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -0.4291 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 0.7002 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 -0.8110 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 -1.0519 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0587 0.3136 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 0.5812 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 2.0407 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1573 1.8318 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 0.3620 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 1.1771 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0832 1.7659 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -0.5019 -3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -2.0929 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -1.9723 -2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 0.6411 -3.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 1.4258 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 2.3167 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 2.6064 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 3.2754 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 3.4212 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 -3.4231 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 -3.6800 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -1.7741 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -2.1365 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5396 -0.3817 3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 -0.7426 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 0.1377 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 32 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 11 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 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2S)-1-(1H-indol-3-yl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
4.2 InChl
InChI=1S/C24H29N3O2/c1-26(24(28)29-18-19-9-3-2-4-10-19)21(17-27-13-7-8-14-27)15-20-16-25-23-12-6-5-11-22(20)23/h2-6,9-12,16,21,25H,7-8,13-15,17-18H2,1H3/t21-/m0/s1
4.3 InChlKey
HWHTTWOEJXZVKS-NRFANRHFSA-N
4.4 Canonical SMILES
CN(C(CC1=CNC2=CC=CC=C21)CN3CCCC3)C(=O)OCC4=CC=CC=C4
4.5 lsomeric SMILES
CN([C@@H](CC1=CNC2=CC=CC=C21)CN3CCCC3)C(=O)OCC4=CC=CC=C4
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
