3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-5.1307 1.1877 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 2.6925 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 0.9613 -0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 -2.9448 -0.7814 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.5596 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 -0.1974 0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2437 -0.5222 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 -1.2270 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 -1.1509 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 -0.7269 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 0.1753 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 -2.5464 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 -0.4794 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 0.6668 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 -2.6190 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 1.1728 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 -1.8523 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 -3.3069 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 1.7147 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 3.0203 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 3.4221 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -1.0236 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 -1.1630 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 0.3860 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3175 -0.6757 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 0.6073 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 0.6058 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 0.7486 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 1.2795 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 1.1182 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 -3.1929 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 0.5348 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 1.0528 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -1.9754 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 -4.3906 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 -3.9051 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 2.3907 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 3.0091 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1276 4.0399 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 4.4777 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 3.2733 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 3.2859 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
4.3 InChlKey
ULSDMUVEXKOYBU-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
4.5 lsomeric SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
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
