3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-5.7234 1.6388 -0.5627 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 0.7329 2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -0.2840 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9887 1.2604 0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 -0.8850 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -0.7630 0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7354 -2.0968 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 -3.0767 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 0.4083 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 -2.2254 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 -0.6313 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3154 0.4360 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 0.1271 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 1.6209 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 0.6936 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6237 1.1366 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 1.8749 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8348 0.0329 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 -2.0207 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -2.4397 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 -3.4177 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 -3.9554 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 0.3131 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 1.3745 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -2.5879 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -2.1688 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -1.2081 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 -0.9704 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 -0.4863 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 0.5172 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 1.5681 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 2.5690 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 0.8009 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 1.6478 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 0.2754 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 1.8419 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 2.5050 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 2.5429 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 1.5284 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 -0.8436 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 0.7224 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -0.3298 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-(3-chloropropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C13H24ClNO3/c1-12(2,3)18-11(17)15-9-5-7-13(15,10-16)6-4-8-14/h16H,4-10H2,1-3H3
4.3 InChlKey
YPFVNRTWHREQCU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1(CCCCl)CO
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
