3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.6589 -2.8395 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 -1.0079 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2905 1.6246 -0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 1.6817 1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 1.3376 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 0.0116 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 -2.0217 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 1.3532 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2530 0.4330 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 -0.6868 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -0.0054 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 0.2952 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 -0.6706 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -2.0865 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 1.5300 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7293 -2.6837 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 0.0980 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -0.5247 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 1.5559 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 1.2476 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -4.2534 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0637 2.9020 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2187 2.7099 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 2.0776 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 2.5313 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -3.7560 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -1.5846 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -4.5463 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 -4.6506 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 -4.6952 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7183 3.5061 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 2.8600 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 3.4106 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1633 2.4361 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7946 3.6048 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 2.9206 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 20 2 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 19 2 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
14 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate
4.2 InChl
InChI=1S/C14H13N5O4/c1-7-17-6-19(18-7)13-11-10(9(22-2)5-16-13)8(4-15-11)12(20)14(21)23-3/h4-6,15H,1-3H3
4.3 InChlKey
TYXANDXLKOYDQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)OC)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
