3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
0.3380 -0.1432 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2320 -1.0641 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 1.1371 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 0.8376 -0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 2.9585 1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 -0.2814 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 0.6861 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0259 0.0469 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 0.9754 -0.6667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8016 -0.8404 2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 -1.3820 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 2.2563 -0.7026 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3107 -0.0900 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 3.4979 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 2.1818 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4913 -0.9511 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 -0.1444 -2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 -2.1273 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 -1.0050 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 0.3743 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 0.9624 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 -0.2173 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0688 -1.4921 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 -0.0395 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 -2.5889 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0540 -1.1365 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -2.4112 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 1.5823 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -0.5952 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 0.7836 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 1.1148 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 -0.2319 3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -1.6318 3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 -1.6847 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.2280 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 2.4170 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 3.5417 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 3.5472 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 4.4053 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 -0.0880 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 -1.0913 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 0.6590 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3443 -2.1102 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8729 -3.0800 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4954 -2.1184 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1794 -1.2153 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -1.7969 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 -0.0766 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0624 0.5375 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7143 1.2548 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2028 0.3747 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 0.8011 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 1.8678 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 -1.6436 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 0.9483 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 -3.5815 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8264 -0.9982 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3526 -3.2653 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 13 2 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 36 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
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C21H31NO5/c1-15(19(23)26-14-16-10-7-6-8-11-16)18(25-5)17-12-9-13-22(17)20(24)27-21(2,3)4/h6-8,10-11,15,17-18H,9,12-14H2,1-5H3/t15-,17+,18-/m1/s1
4.3 InChlKey
VZIUJIWPLDAAGJ-BPQIPLTHSA-N
4.4 Canonical SMILES
CC(C(C1CCCN1C(=O)OC(C)(C)C)OC)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)OCC2=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
