3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.5328 -0.7568 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 0.4536 -0.5651 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.2299 -0.8278 -0.0780 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.8925 -1.0890 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -0.4970 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -0.2204 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 -1.7922 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 -0.9914 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 -0.9802 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 1.2649 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 -1.0677 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 2.1097 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 -1.5916 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 1.7878 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 -1.7668 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 3.4776 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -2.2906 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 3.1556 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 -2.3783 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 4.0005 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -0.6059 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 -2.1682 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 -0.9475 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 0.5841 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 -0.3613 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4524 -1.5974 -1.6079 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7062 -1.6095 -1.9818 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3843 -2.8085 -0.8113 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1450 -0.2495 1.7336 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2573 -2.0100 1.3406 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2706 -0.8072 0.4517 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6285 -0.6002 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 1.7183 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3354 -1.5294 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 1.1506 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -1.8356 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 4.1357 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 -2.7650 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 3.5626 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -2.9224 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0163 5.0655 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
M CHG 2 2 -1 3 1
M ISO 6 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-benzhydryloxy-N,N-bis(trideuteriomethyl)ethanamine oxide
4.2 InChl
InChI=1S/C17H21NO2/c1-18(2,19)13-14-20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/i1D3,2D3
4.3 InChlKey
OEQNVWKWQPTBSC-WFGJKAKNSA-N
4.4 Canonical SMILES
C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[O-]
4.5 lsomeric SMILES
[2H]C([2H])([2H])[N+](CCOC(C1=CC=CC=C1)C2=CC=CC=C2)(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
