3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-2.4015 3.2853 1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1183 0.8041 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 -0.1048 -0.4142 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7938 -0.9124 0.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3500 -0.4793 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -2.4510 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -1.3266 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 -3.2112 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -2.8044 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6832 2.0173 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 1.1708 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 1.9538 0.8909 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9120 -0.5421 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 0.7874 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -0.7895 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -0.8435 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 1.8261 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 0.0602 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 0.1870 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 1.5027 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6554 -0.1299 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -0.7866 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 -2.6622 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -2.8474 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -4.2913 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -3.0047 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 -3.2793 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 -3.1701 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 2.2306 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 2.8373 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 1.0173 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 1.8456 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 1.5150 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 -1.6994 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 -1.0836 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -1.8723 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 2.8573 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2644 0.8751 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 0.4787 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 -0.5578 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 3.7493 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 2.3023 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8101 -1.1313 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1626 0.5751 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1290 -0.0824 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S)-6-ethyl-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-8-ol
4.2 InChl
InChI=1S/C18H24N2O/c1-3-19-10-13(21)11-20-16-8-7-12(2)9-15(16)14-5-4-6-17(19)18(14)20/h7-9,13,17,21H,3-6,10-11H2,1-2H3/t13-,17-/m0/s1
4.3 InChlKey
MUYNQVXAZFNNQL-GUYCJALGSA-N
4.4 Canonical SMILES
CCN1C[C@@H](CN2C3=C(C=C(C=C3)C)C4=C2[C@@H]1CCC4)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
