3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-7.1764 2.6167 -0.3441 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 -3.2564 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9671 0.6754 -1.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -1.9793 -0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -0.3459 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 0.0481 -0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 0.2499 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 -0.3338 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5944 0.9984 0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7761 -1.2646 -0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0737 1.0401 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -0.8932 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 1.1628 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8686 -2.1947 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 -0.7845 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 2.4807 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6344 -0.2366 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 0.0007 -1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 0.7502 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 0.9822 -2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 0.1483 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 1.2987 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 -1.1031 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2025 1.1977 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0084 -1.2041 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 -0.0536 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 -0.1373 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 1.8319 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 -1.8780 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 1.4923 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 1.5739 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 -1.0672 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 -1.8714 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 1.1518 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 0.3437 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 -2.6603 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -1.6815 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 2.4825 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 3.3188 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 2.6711 3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -1.2611 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4591 -0.1429 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 0.2771 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9712 -1.0113 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6610 0.5022 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4615 1.7795 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4857 2.0195 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0231 0.9049 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -3.8326 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 1.2006 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 2.2744 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 -2.0409 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 -2.1780 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8736 -0.1477 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S)-N-(3-chlorophenyl)-4-ethyl-2-(hydroxymethyl)-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
4.2 InChl
InChI=1S/C19H28ClN3O3/c1-2-14-11-23(19(25)21-16-5-3-4-15(20)10-16)18(13-24)17(14)12-22-6-8-26-9-7-22/h3-5,10,14,17-18,24H,2,6-9,11-13H2,1H3,(H,21,25)/t14-,17-,18-/m1/s1
4.3 InChlKey
ZHFWJXVSKKTZJP-ZTFGCOKTSA-N
4.4 Canonical SMILES
CC[C@@H]1CN([C@@H]([C@@H]1CN2CCOCC2)CO)C(=O)NC3=CC(=CC=C3)Cl
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
