3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
4.6041 -1.2122 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 -0.6949 -0.2976 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1789 0.7447 -0.6177 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0138 1.7684 0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0976 0.1457 1.5893 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9188 0.6433 -0.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6524 1.4797 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 0.3075 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8610 -0.9534 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 1.9274 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 0.7251 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2501 -0.9830 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -1.7628 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 1.0111 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 -0.3721 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 -1.7408 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 -0.2264 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 -0.8072 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 2.7222 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -0.0908 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 0.8249 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0242 2.2817 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 1.4351 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 1.0888 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 -1.9237 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 -1.0265 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0548 2.1327 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 2.8116 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 1.7023 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 0.6394 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 -1.8333 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 -1.2352 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -2.7436 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 -1.6647 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 1.8274 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 1.3328 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -0.1920 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2304 -0.3450 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 -1.9991 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 -2.5027 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 0.0379 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -0.9979 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-one
4.2 InChl
InChI=1S/C15H24N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h11-12,14-15H,1-10H2/t11-,12-,14-,15+/m0/s1
4.3 InChlKey
RYLSVBDVGRSVHE-NZBPQXDJSA-N
4.4 Canonical SMILES
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)CC4
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
