3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-1.3991 -2.3545 -1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 0.5918 -2.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 0.3589 0.8091 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5021 0.2231 0.4228 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0920 -1.0947 0.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5770 -1.2138 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3739 0.2378 -1.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2935 1.3850 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 1.3070 1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3616 -0.1016 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 -2.3314 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 -1.1480 -0.9321 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9702 1.5127 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0521 -0.0178 -1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -0.8340 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 1.5606 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -2.1066 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 1.6957 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 2.3297 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -1.0247 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -2.1787 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 -0.6012 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 2.3663 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 1.3857 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 1.5919 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 -0.1583 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 -0.2897 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7622 -2.5447 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 -3.2154 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 -1.0213 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 2.3906 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 1.4608 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 -0.6905 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 -0.9894 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 1.5823 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 2.4540 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -2.0380 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -2.9660 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0472 0.9544 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 2.6794 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2421 2.1255 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 3.3432 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 2.3100 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -2.3227 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,10S,12S,13R,15R)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
4.2 InChl
InChI=1S/C16H25NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h10-14,18H,2-9H2,1H3/t10-,11-,12-,13-,14+,16-/m1/s1
4.3 InChlKey
AWIZLLPREQJRKH-GXVXIZHISA-N
4.4 Canonical SMILES
CC1CC2C3CCCN4C3(C1)C(CCC4)C(=O)C2O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)C(=O)[C@H]2O
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
