3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
3.7678 3.6768 -0.2665 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -2.4542 1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 -2.3360 -1.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8934 -1.2110 -0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -0.7846 1.3054 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -0.6226 -0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3310 -1.4892 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 -0.1688 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 -2.1412 -1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 0.4994 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -1.4378 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 0.3577 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 1.5627 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 -1.4020 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 1.2593 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 -1.2109 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 2.4826 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 2.3317 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0407 -0.4178 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 0.9250 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 -0.8283 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 1.8575 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 0.1042 1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 1.4472 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 -0.8704 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 -2.2365 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2905 0.7721 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -0.0609 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -3.0890 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -2.3265 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7564 1.6858 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 1.1510 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7195 -1.4091 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 -0.4261 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 -2.1253 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 3.3243 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 3.0581 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4812 1.2435 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7922 -1.8713 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0962 -0.2153 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 2.1609 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 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 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-1'-(3-bromobenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
4.2 InChl
InChI=1S/C19H17BrN2O2/c1-21-16-8-3-2-7-15(16)19(18(21)24)9-10-22(12-19)17(23)13-5-4-6-14(20)11-13/h2-8,11H,9-10,12H2,1H3/t19-/m1/s1
4.3 InChlKey
GTCVJTRQHFUIJE-LJQANCHMSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2[C@@]3(C1=O)CCN(C3)C(=O)C4=CC(=CC=C4)Br
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
