3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
6.6519 3.0693 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -4.2697 0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9614 2.0996 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 1.6576 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 -2.1801 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 -2.5677 -0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -3.6566 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2057 0.7988 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6814 1.0577 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9753 0.3740 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 0.5455 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4506 0.3422 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 2.0055 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2577 1.9493 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 2.6810 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 -0.4257 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 -1.7347 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 -3.4621 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 -1.5383 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 -0.1522 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 -2.2943 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 -0.2782 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 0.4778 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 -1.6643 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 0.3752 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3613 -0.3124 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 1.6802 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6081 0.3371 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6826 1.6363 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5932 2.3453 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9268 0.0014 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7069 1.1025 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9060 0.0216 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3341 0.4563 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0395 2.0651 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 0.9311 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1508 -0.6855 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 0.4615 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -0.3995 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9014 0.0612 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 2.0931 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 2.4448 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 3.5721 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 2.9529 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 -0.6213 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 -0.0146 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -4.4640 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 0.4700 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 -3.3699 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 1.5530 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -2.2901 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3009 -1.3144 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 2.2183 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6935 3.3545 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2665 -0.9286 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7560 1.3235 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 2 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 17 2 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 30 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
4.2 InChl
InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
4.3 InChlKey
AQTPWCUIYUOEMG-INIZCTEOSA-N
4.4 Canonical SMILES
C1CC1C(=O)N2CCC(C2)CC3=NNC(=O)N3C4=CC=C(C=C4)C5=CC6=C(C=C5)OC=C6
4.5 lsomeric SMILES
C1CN(C[C@@H]1CC2=NNC(=O)N2C3=CC=C(C=C3)C4=CC5=C(C=C4)OC=C5)C(=O)C6CC6
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
