3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
3.0990 -1.3885 -1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 2.1273 1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 2.6666 -1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0595 -1.7585 1.0594 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 1.4159 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 -1.6788 0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3816 -0.1506 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2628 -2.3018 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 0.5086 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 -1.9758 -1.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2050 -0.3684 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 0.5232 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4021 0.1298 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 -3.4701 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 -0.1001 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1777 -2.6001 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 -0.7704 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 -2.1823 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 1.8939 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 -0.0639 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 1.3052 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 -0.3302 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 2.3817 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 0.6971 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2622 2.0554 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 3.4348 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 -2.0960 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 -0.0404 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 -3.3942 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -2.0719 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 1.4360 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 0.8199 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -1.5648 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 -3.9909 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 -3.6329 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 -3.9345 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0264 0.3309 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 -3.6427 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 -2.8567 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3678 -1.3403 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 3.3979 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8224 0.5376 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 2.8252 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 3.6089 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 3.4911 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5544 4.1936 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
4.2 InChl
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1
4.3 InChlKey
WYTGDNHDOZPMIW-RCBQFDQVSA-N
4.4 Canonical SMILES
CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)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
