3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-2.2172 2.3632 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -0.3325 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 0.8549 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 0.4265 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 -0.0557 -0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2934 1.1766 -0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6290 -0.1535 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 1.1214 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 -1.3143 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 0.3566 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -0.4536 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 -1.2006 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 -1.2542 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 0.9477 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 -1.1866 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 -1.2958 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 0.0926 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 1.2309 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 -1.1741 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.4644 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 2.1050 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 0.5175 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 -2.1776 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -1.5272 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 2.3609 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8075 -1.0468 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1446 -1.3895 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 -2.2430 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 -0.7546 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1169 0.8951 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 1.4922 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 1.5689 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 -1.5527 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 -2.0514 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 -0.5730 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8525 -1.2120 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 -1.4555 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 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
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C12H21NO3/c1-5-6-9-7-13(8-10(9)14)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m1/s1
4.3 InChlKey
XWAFVZGCUNQYNV-NXEZZACHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C(C1)O)CC=C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)O)CC=C
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
