3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
2.7736 -2.1701 1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 0.2029 -0.4438 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3299 2.5976 0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 0.1119 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1899 -0.8728 0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6392 0.2162 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -0.8686 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 1.3714 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 1.3366 0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4984 0.1386 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 -0.3677 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 -0.4108 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 3.7315 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -1.4674 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 -1.5105 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 -2.0389 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 -0.2479 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 1.0808 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 -0.5847 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 1.1800 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 -0.0099 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 -1.8419 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 -0.6396 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 2.2431 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 1.4730 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 1.2927 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 2.6232 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -2.1262 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 0.0714 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -0.0204 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 3.9753 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 3.6132 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 4.6179 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 -1.8784 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 -1.9523 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 -2.8942 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 28 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol
4.2 InChl
InChI=1S/C13H20N2O/c1-14-13(11-5-3-2-4-6-11)10-15-8-7-12(16)9-15/h2-6,12-14,16H,7-10H2,1H3/t12-,13+/m0/s1
4.3 InChlKey
HEJUZZDQTLAMIH-QWHCGFSZSA-N
4.4 Canonical SMILES
CNC(CN1CCC(C1)O)C2=CC=CC=C2
4.5 lsomeric SMILES
CN[C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2
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
