3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
-2.5590 -0.7878 -2.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 0.5226 -1.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -0.2845 0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 -2.5594 0.9168 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 1.2934 -1.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 -0.5348 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0843 -1.7012 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4236 -1.1171 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -2.5660 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7409 0.7601 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2511 -0.0763 -1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 -1.3224 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 1.7860 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4998 1.0296 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0424 -0.5552 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -1.7454 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 3.0885 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 2.3402 2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 -0.2146 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 3.3606 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -1.3939 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -0.6152 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 0.5162 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 0.7764 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -2.2954 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 -0.6006 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 -1.0632 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 -3.2220 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6899 -2.9251 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 -2.1134 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 1.8662 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 0.2493 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 -0.2445 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 -2.3522 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 3.8741 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9789 2.5744 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 4.3719 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 -1.7211 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 -0.4494 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 1.3009 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 1.7222 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8884 0.8230 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 31 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 12 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2'R,3R)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
4.2 InChl
InChI=1S/C19H18N2O3/c22-18-19(13-3-1-2-4-14(13)21-18)7-8-20-17(19)12-5-6-15-16(11-12)24-10-9-23-15/h1-6,11,17,20H,7-10H2,(H,21,22)/t17-,19-/m1/s1
4.3 InChlKey
AAOCWUAGGVVIAJ-IEBWSBKVSA-N
4.4 Canonical SMILES
C1CN[C@@H]([C@]12C3=CC=CC=C3NC2=O)C4=CC5=C(C=C4)OCCO5
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
