3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-1.9732 -2.7431 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0142 1.0972 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 0.2045 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 -0.1684 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 -1.9330 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 0.9972 -0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 2.0355 -1.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7359 -0.9411 0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0376 -1.6621 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 -2.6912 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 -3.1209 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 0.2484 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3556 -1.8334 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5753 0.7378 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 -0.5637 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 0.9017 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 2.0813 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 -0.7225 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 1.8393 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 0.5556 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 0.3809 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 1.6594 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 0.7909 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4090 1.3765 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 1.4735 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 -0.6632 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 -2.2135 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9132 -1.0417 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 -2.2367 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 -3.5304 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 -3.4658 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 -3.9071 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.8585 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 -1.7155 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 2.8600 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 2.5617 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -0.2936 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 1.1495 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4223 1.0501 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4750 1.8997 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0707 2.0335 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9857 1.2602 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7866 2.5577 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 1.1381 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 16 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
4.2 InChl
InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
4.3 InChlKey
YKYOQIXTECBVBB-AWEZNQCLSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC
4.5 lsomeric SMILES
CCOC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC
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
