3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
1.1403 -1.6348 -2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 1.0514 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 -1.9766 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 2.7847 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 2.4464 1.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 -1.6752 1.6897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 -1.6931 -0.1926 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.7482 2.7597 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0748 1.4958 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -1.7408 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9053 -1.1554 -0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2531 -2.8313 1.0077 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2115 -2.8522 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 0.3904 -0.7317 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3213 -0.6944 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 0.4936 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 1.2122 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 -0.8722 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 1.7088 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -1.0216 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 0.3694 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 1.5763 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 0.1308 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 1.7281 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 -1.9216 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -3.7853 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -1.0465 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -3.7653 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8174 -2.7889 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 0.7980 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 0.9351 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 2.2742 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0916 -0.7959 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -0.1209 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 -1.7203 -3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 1.0398 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 -0.3093 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 -0.5599 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 2.7985 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 3.6113 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 0.8917 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8717 1.9201 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 22 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 24 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
4.2 InChl
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1
4.3 InChlKey
NWIBSHFKIJFRCO-WUDYKRTCSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N
4.5 lsomeric SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N
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
