3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.6933 3.4861 0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6928 -1.2621 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 0.8340 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 0.9300 0.8520 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8034 1.5324 0.4689 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 -3.5686 -0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 1.7124 -0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5097 2.7962 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0273 -1.4457 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 -0.2831 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 -1.7506 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -0.8478 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 0.1490 0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6758 2.3256 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 -2.6167 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7838 3.5970 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 2.1730 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 1.5877 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5574 -3.0611 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2079 -0.3997 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 -2.7167 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 -1.5862 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 -0.0234 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 -1.5617 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 1.0678 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 3.5106 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 -0.3250 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -1.4682 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 0.0495 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 1.9725 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 2.9468 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4526 4.3473 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 4.1409 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 1.2289 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 2.8445 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5543 2.1002 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 2.3746 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 0.8730 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 2.0444 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 -3.6796 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 0.4087 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7808 -4.5143 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -3.6419 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8412 -1.6350 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6230 -1.5235 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5058 -0.8637 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -2.5749 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
15 21 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (10S,13R)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraene-13-carboxylate
4.2 InChl
InChI=1S/C18H23N3O3/c1-10(2)16-17(22)20-13(18(23)24-4)8-11-9-19-12-6-5-7-14(15(11)12)21(16)3/h5-7,9-10,13,16,19H,8H2,1-4H3,(H,20,22)/t13-,16+/m1/s1
4.3 InChlKey
UVWFNNYMFSZKHD-CJNGLKHVSA-N
4.4 Canonical SMILES
CC(C)C1C(=O)NC(CC2=CNC3=C2C(=CC=C3)N1C)C(=O)OC
4.5 lsomeric SMILES
CC(C)[C@H]1C(=O)N[C@H](CC2=CNC3=C2C(=CC=C3)N1C)C(=O)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
