3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
7.2950 2.4924 -0.6292 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 -0.7649 -0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 -2.5539 -1.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 -1.5715 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -0.6322 2.0153 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -0.7276 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 0.2121 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 -1.7826 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 -1.3946 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 0.0740 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 -0.5508 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -2.5193 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2964 0.0765 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5589 0.7693 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 0.8052 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -1.6993 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 1.4818 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 1.5025 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -0.8296 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9352 0.2578 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 0.0128 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 1.5139 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5136 1.0237 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7672 2.5247 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5422 2.2795 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 0.8350 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 0.9046 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 -2.5054 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -1.2947 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 -1.4202 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0093 -2.4289 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 0.1597 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 -1.0661 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -3.1048 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -3.2200 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5179 -0.9502 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 0.7751 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 0.8250 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9268 2.0296 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 -0.7078 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 -1.8107 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6945 -0.9609 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 1.7178 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1164 0.8332 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7891 3.5029 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1676 3.0666 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 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 13 2 0 0 0 0
10 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
19 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 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
4.2 InChl
InChI=1S/C20H21BrN2O2/c21-16-6-7-17-18(12-16)22-14-20(17)8-10-23(11-9-20)19(24)25-13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
4.3 InChlKey
PWAHPHMIXPBBQV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12CNC3=C2C=CC(=C3)Br)C(=O)OCC4=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
