3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-5.1564 -1.5351 0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9713 -2.9134 0.4761 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.0011 -2.9590 1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 -2.2123 -0.3789 N 0 3 0 0 0 0 0 0 0 0 0 0
1.8985 3.2946 0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 -1.1063 0.4927 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -0.2489 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 0.0263 -0.2499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1779 1.0947 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 -0.8333 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 0.4640 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 1.4016 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3485 1.2736 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 2.7882 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 0.6305 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 -0.4667 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 2.2788 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 2.6592 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 3.4447 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -2.9341 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -2.1793 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -1.9678 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -0.2065 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -0.9038 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 0.8271 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 -0.2292 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 -0.9036 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 -0.4019 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 1.0677 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 -0.4500 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5404 0.3146 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7063 -0.8777 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 2.4918 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 4.2746 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 3.1515 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 4.5233 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 -1.1834 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 -3.9370 -1.5209 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4818 -2.3636 -2.3748 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8125 -2.9922 -2.0826 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8247 -1.6096 -0.4670 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5239 -3.2146 0.2953 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1312 -1.7223 1.1982 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 4 1 0 0 0 0
3 22 2 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
M CHG 2 2 -1 4 1
M ISO 6 38 2 39 2 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine oxide
4.2 InChl
InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(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
GZYCQRZFJIZOKU-MYLWHKILSA-N
4.4 Canonical SMILES
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3)[O-]
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])[O-]
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
