3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.7884 2.5130 -1.7296 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 0.3874 2.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 2.7174 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 1.7942 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 -3.3170 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 -1.2721 2.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 -3.9225 -1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 1.9606 0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 1.0120 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 2.4246 0.5570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0063 3.9118 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 0.6806 1.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2736 4.0289 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 2.8475 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -0.4628 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1173 1.7154 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -1.3225 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 -0.7851 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 -0.7512 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 -2.4892 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -1.9239 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 -2.7872 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 0.2609 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 0.2519 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 1.2329 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 -0.7706 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 -4.6560 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -3.8272 -2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4803 1.1913 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9065 -0.8121 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 0.1688 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4408 2.2772 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1348 4.3453 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 4.4536 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 0.7048 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0609 3.9372 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 4.9672 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 -0.0892 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 0.9664 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 -2.1660 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 0.6242 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -0.7631 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 -1.5399 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 -5.3148 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -4.7229 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 -4.9901 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 -4.8140 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 -3.1195 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -3.5187 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2171 1.9482 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -1.6078 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8389 0.1364 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 18 2 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(2-chlorophenyl)methyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C22H21ClN2O6/c1-29-16-9-7-13-18(19(16)30-2)22(28)31-21(13)25-15(8-10-17(25)26)20(27)24-11-12-5-3-4-6-14(12)23/h3-7,9,15,21H,8,10-11H2,1-2H3,(H,24,27)/t15-,21-/m0/s1
4.3 InChlKey
ITIKCEQVKLXGJD-BTYIYWSLSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)[C@H](OC2=O)N3[C@@H](CCC3=O)C(=O)NCC4=CC=CC=C4Cl)OC
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
