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
4.9654 1.1903 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 -1.0687 0.2992 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0462 0.8722 -0.1326 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2936 1.0812 1.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8022 -0.9608 0.8194 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3328 0.4160 0.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2177 -0.4817 0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2597 -0.0438 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -1.9137 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0016 1.7619 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 1.1525 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 -1.3988 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 -1.6512 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 1.5271 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7014 0.5678 -0.8265 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3578 -0.7714 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.9336 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1965 0.6545 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 1.8138 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 -1.7469 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 0.5371 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 -0.3490 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -0.5132 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 0.3090 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -2.7100 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0623 -2.3666 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 2.3402 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 2.4805 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 2.2194 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 1.1054 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 -2.3793 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 -1.5652 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 -1.6043 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -2.7088 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 2.4918 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 1.7260 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 0.7586 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -0.7536 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 -1.3860 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 -1.1188 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 -1.3511 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 0.6143 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 1.1163 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8463 2.1452 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 44 1 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 7 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 8 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 12 1 0 0 0 0
7 22 1 0 0 0 0
8 23 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 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-ol
4.2 InChl
InChI=1S/C15H26N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h11-15,18H,1-10H2/t11-,12+,13-,14-,15+/m0/s1
4.3 InChlKey
MMXKVQSOWVEFOB-AIEDFZFUSA-N
4.4 Canonical SMILES
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3C[C@H](CC4)O
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
