3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
0.3656 1.4498 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9585 1.9482 1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 1.0084 -0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 0.0117 -0.6984 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6536 -1.4116 -0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1455 -1.5131 -0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7204 -0.5350 -1.0335 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7030 0.3572 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2662 1.0267 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 -2.0794 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 0.9208 -0.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0182 -0.9704 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -0.6964 -0.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5686 0.0504 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 -1.4213 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 1.1353 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 -1.5605 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 -0.6262 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -2.0588 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 0.3467 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 2.0026 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 0.2281 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 1.2013 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 1.1853 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 -1.9209 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -2.5346 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -0.8197 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 0.9699 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 0.8828 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 2.0457 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 -2.9429 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 -2.4581 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 1.5705 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 -1.0752 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 -1.0435 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 0.3779 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -0.9190 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -2.2204 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -0.4808 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -2.5940 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -1.3795 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 -2.9155 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 -2.1471 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8457 -2.1790 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 0.3903 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 2.3676 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 2.7590 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 1.3908 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4656 2.4997 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5221 0.2594 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 1.9189 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 46 1 0 0 0 0
2 24 2 0 0 0 0
3 14 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,9R,11R,12R,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-6,14,17-trien-16-one
4.2 InChl
InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,15-19,24H,3-6,10-11H2,1-2H3/t15-,16+,17+,18+,19-,20-,21-/m0/s1
4.3 InChlKey
QTJNBGXAMZCXMH-OHFNBNKZSA-N
4.4 Canonical SMILES
CC1=NC[C@@]23[C@@H]1CC[C@@H]2[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@@H]4[C@@H](C3)O)C
4.5 lsomeric SMILES
-
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
