3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.8415 0.0843 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 0.3226 1.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6766 -0.2723 0.1717 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9877 -0.8244 -0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 0.0007 -0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4360 0.1544 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8812 0.5828 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 0.6489 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 -1.1088 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 -0.0909 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3440 -0.3069 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -0.1178 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 0.0293 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 1.3075 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 -1.2012 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 1.4386 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3583 -1.2837 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 2.2716 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -2.1715 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2678 2.6023 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 -2.4033 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 3.4352 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 -3.2911 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 3.6005 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 -3.4070 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 0.9589 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -0.7854 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 0.9025 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3934 -0.1619 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9418 1.5471 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5538 0.3483 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4429 1.6767 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 -2.0699 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -1.2330 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 0.9055 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 -0.8224 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 -1.1743 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 -0.3234 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7181 -1.2637 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9916 0.4946 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -0.7927 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 0.6720 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 -0.5138 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 2.1775 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 -2.1220 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 2.7312 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0924 -2.4944 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 4.2128 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -4.0716 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9873 4.5065 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 -4.2786 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-2,2-diphenylacetamide
4.2 InChl
InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)
4.3 InChlKey
LMXFPUVUUSHCMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)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
