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
0.3875 1.0355 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 -0.3274 0.3092 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1048 0.9812 -0.0575 N 0 3 0 0 0 0 0 0 0 0 0 0
2.7319 1.4263 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 0.5947 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 0.2853 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 1.8338 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 1.1023 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -1.1805 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 0.8476 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 -2.1364 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 0.7034 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -1.5301 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 1.4899 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -3.4864 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 1.2203 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 -2.8801 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 2.0067 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 -3.8582 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 1.8719 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 1.3110 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 2.4909 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 0.7491 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 -0.4631 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 0.3998 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1235 1.4572 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 2.8668 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 1.7315 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 0.3020 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 2.0966 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 0.9683 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3675 -1.8601 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 0.2028 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -0.7912 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 1.5970 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -4.2481 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 1.1163 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 -3.1698 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 2.5122 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 -4.9092 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 2.2740 0.5668 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
4. 国际命名与标识
4.1 IUPAC Name
2-benzhydryloxy-N,N-dimethylethanamine 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
4.3 InChlKey
OEQNVWKWQPTBSC-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[O-]
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
