3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-4.5265 -0.5390 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8155 0.3512 -2.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9572 -0.2486 1.9395 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.9175 -0.0284 0.4762 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6353 -0.7853 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -0.5853 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 0.3006 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 1.4386 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 -0.0232 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 1.7806 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 -1.2894 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 1.1450 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 0.4858 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5739 -0.7551 3.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -2.5247 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 1.2725 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 -1.2114 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 2.0872 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -3.6822 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 2.3423 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 -2.3686 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 3.1569 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 -3.6040 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1225 3.2846 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 -0.1616 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -0.7386 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 -1.8572 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 -1.6504 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 -0.3985 2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 1.3407 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 0.2278 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -0.2019 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 1.5897 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 2.0538 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 2.5826 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7647 2.0325 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -0.3217 4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -1.8466 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 -0.4666 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -2.6010 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 0.5448 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -0.2751 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 2.0110 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3784 -4.6439 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6922 2.4413 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -2.3091 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 3.8886 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 -4.5052 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 4.1170 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-[[3,3-diphenylpropyl(methyl)amino]methyl]oxolan-2-one
4.2 InChl
InChI=1S/C21H25NO2/c1-22(16-19-12-13-21(23)24-19)15-14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3/t19-/m1/s1
4.3 InChlKey
VEQVCDZYARPSOU-LJQANCHMSA-N
4.4 Canonical SMILES
CN(CCC(C1=CC=CC=C1)C2=CC=CC=C2)C[C@H]3CCC(=O)O3
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
