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
4.9097 0.9803 0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 2.8929 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 0.8923 0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 -2.7218 0.7354 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 3.0811 -0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.4648 0.0387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2927 -1.1930 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 -1.6581 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -1.2647 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 -0.6964 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 -2.5353 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 -0.3054 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 -0.8185 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 0.6384 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -2.9214 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 1.7709 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 -1.6160 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3911 -3.3854 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 1.7090 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 3.5921 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 4.0238 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -0.9539 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 -0.5619 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 -2.0676 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -0.2904 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1619 -1.0828 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 0.6724 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 0.7922 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 0.1651 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 1.1931 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -3.5672 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 1.7439 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 1.5587 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -1.5845 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 -4.3688 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 -3.5548 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 4.5650 -1.5555 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1483 3.7161 -0.7528 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0826 2.9317 -2.0442 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3060 4.1585 1.4677 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5769 5.0029 0.5564 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0120 3.6812 1.6264 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 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 11 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 12 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 11 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 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 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
M ISO 6 37 2 38 2 39 2 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]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/i1D3,2D3
4.3 InChlKey
ULSDMUVEXKOYBU-MYLWHKILSA-N
4.4 Canonical SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3)C([2H])([2H])[2H]
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
