3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
-3.2522 -2.5571 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 2.4073 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 -1.0887 0.8264 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7829 -1.6159 -0.1600 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8748 0.5635 0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1641 0.3121 1.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4771 1.3024 0.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7776 -1.3038 -0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4138 0.5773 -0.8959 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6773 -0.7675 -0.6314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3134 0.4897 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -0.5596 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 -0.1606 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0667 1.5655 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 -1.2603 0.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3538 0.6436 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 -0.6820 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 0.7946 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 1.7248 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 -2.9262 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 -0.9216 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 1.8171 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5704 1.4774 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0678 0.1679 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7406 0.5381 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8938 2.2377 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 -2.3736 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 1.2646 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 -0.5967 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 1.4233 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7248 -0.3283 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 -1.2636 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -0.1529 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 -0.6510 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2759 -1.2097 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 1.3078 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 0.2119 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 2.7323 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 -3.5352 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -3.4657 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 -2.8548 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2224 -2.6145 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 -1.9229 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6205 1.3384 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 2.3880 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 2.5361 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 2.3047 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1411 -0.0002 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R,10S,12S,13S,14R,16S)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-one
4.2 InChl
InChI=1S/C20H24N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-17,19,24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,19+,20+/m0/s1
4.3 InChlKey
JLUFXYAXVHAFTF-YNSIMGNASA-N
4.4 Canonical SMILES
CCC1C2CC3C4C5(CC(C2C5=O)N3C1O)C6=CC=CC=C6N4C
4.5 lsomeric SMILES
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2C5=O)N3[C@@H]1O)C6=CC=CC=C6N4C
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
