3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
4.3218 0.6602 2.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8069 -1.4818 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 3.1434 -0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 -0.9465 1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3450 0.1753 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 -0.8956 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 -2.6420 1.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 0.5568 1.0823 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9594 1.8783 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8110 1.4496 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6128 -0.4051 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4547 -0.4458 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 0.0877 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -0.2959 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 -0.7527 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 -0.6265 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -0.1808 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0021 -1.7706 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6858 -0.0341 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 -1.6444 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 -2.2165 -2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 1.3194 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 1.8211 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 -0.3716 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1007 0.9662 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7127 -1.3099 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4231 3.9615 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5791 2.4301 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1463 2.5480 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 1.2937 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 2.1582 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3180 0.2233 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7066 -1.4013 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1704 -0.6144 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 1.0278 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2475 0.6095 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -2.2261 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -2.0029 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 -3.0084 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 1.9270 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 1.3530 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 4.9824 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 3.6592 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 3.9915 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 -2.9621 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 -3.3389 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 35 1 0 0 0 0
2 11 2 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 19 2 0 0 0 0
6 24 1 0 0 0 0
7 26 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 3 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide
4.2 InChl
InChI=1S/C20H19N3O4/c1-23-9-8-20(26,19(23)25)7-6-13-4-3-5-14(10-13)16-11-15(27-2)12-17(22-16)18(21)24/h3-5,10-12,26H,8-9H2,1-2H3,(H2,21,24)/t20-/m0/s1
4.3 InChlKey
LQSHXYHWYGKAMX-FQEVSTJZSA-N
4.4 Canonical SMILES
CN1CCC(C1=O)(C#CC2=CC(=CC=C2)C3=NC(=CC(=C3)OC)C(=O)N)O
4.5 lsomeric SMILES
CN1CC[C@](C1=O)(C#CC2=CC(=CC=C2)C3=NC(=CC(=C3)OC)C(=O)N)O
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
