3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
4.1409 1.0364 -0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4848 -1.3110 -0.3019 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3312 0.8109 -1.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 -0.4779 0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9634 0.9928 0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2168 -0.7784 -0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5349 -2.0693 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 1.5744 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 1.0310 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 0.4109 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -2.5685 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 1.1042 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 -1.4179 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 1.8844 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -0.8642 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -0.0279 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 0.0400 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 3.2979 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5289 -1.6735 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 0.1532 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -1.5653 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 -0.6613 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 1.0793 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 -0.8296 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 -2.8374 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -1.8630 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 2.6635 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 1.2743 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 0.8725 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 2.0026 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -3.1702 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -3.1677 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 0.4046 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 1.9544 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -1.8222 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4159 -2.0911 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 1.9164 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 1.4818 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 -0.0679 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 0.2686 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 3.3875 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 3.8690 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 3.8372 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -2.3796 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -2.1897 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 -0.6427 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5166 1.4001 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9978 0.1260 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0165 1.8347 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 10 2 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 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
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8-tetraene
4.2 InChl
InChI=1S/C20H26N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,18H,3,5,8-13H2,1-2H3/t18-,19-,20-/m1/s1
4.3 InChlKey
DHWZKWGXKRMCON-VAMGGRTRSA-N
4.4 Canonical SMILES
CC[C@]12CCCN3[C@H]1[C@@]4(CC3)C(=NC5=C4C=CC=C5OC)CC2
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
