3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 54 0 1 0 0 0 0 0999 V2000
0.9303 2.5537 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -2.9721 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6508 -1.6663 -1.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 -1.0880 2.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 2.6024 -0.4536 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8863 1.5947 1.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 0.2887 -0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7088 1.6918 0.2268 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5516 2.3225 0.8059 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5081 -0.6348 0.4269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1525 0.7653 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 2.2704 -1.5195 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7377 0.1332 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2855 1.4019 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -0.1892 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 1.9911 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 0.5843 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 0.5863 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 -1.7956 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2402 -1.2583 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -1.2384 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 -0.1856 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9704 0.2807 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 -1.5267 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 -0.7792 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -1.5775 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 -4.1552 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 3.2791 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.6229 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 0.3268 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 2.8523 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -0.4861 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 1.1788 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 1.9214 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 1.6211 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 2.6261 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 2.0467 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 -1.8867 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8457 -1.8357 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 0.1961 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 0.8519 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 -2.3485 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 -1.0310 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 -1.9637 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 -1.6289 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 -2.2672 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 -4.2200 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 -4.1623 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -5.0196 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
18 23 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 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
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
4.2 InChl
InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19-,20-,21-/m0/s1
4.3 InChlKey
RHBAENOZUZWALZ-GGZNVOGHSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OC
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(C=O)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
