3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 51 0 1 0 0 0 0 0999 V2000
0.1207 2.4952 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 -1.9745 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 -1.0117 -0.8488 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.5219 -1.4860 0.1280 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.5691 0.6787 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4663 0.4030 -1.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7958 1.3739 -0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0428 -1.2340 0.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3994 -0.6661 0.6101 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0057 0.6126 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 0.6241 0.9203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9176 -0.5249 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3877 1.6573 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 -1.1947 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0465 0.7875 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -0.0982 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 -0.5291 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 1.8872 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 -2.7960 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0714 0.2018 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 -0.7407 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2456 1.6679 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7693 0.3675 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1026 -0.5009 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 0.6326 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 2.3001 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -2.3077 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -0.5032 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 1.5566 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -0.1894 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 1.2967 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -1.2529 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 -0.1367 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -1.1734 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 -2.1835 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 2.8879 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -3.3793 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 -3.3698 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3012 -2.7281 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4207 1.0129 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9220 2.5104 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8484 0.2376 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 -0.8155 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5088 0.1827 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 -1.3946 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -1.8932 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 21 1 0 0 0 0
2 46 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 28 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 16 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,12R,13Z,16S,17S)-13-ethylidene-6-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-one
4.2 InChl
InChI=1S/C20H22N2O2/c1-3-10-9-22-13-7-11(10)16-14(22)8-20(19(16)24)12-5-4-6-15(23)17(12)21(2)18(13)20/h3-6,11,13-14,16,18,23H,7-9H2,1-2H3/b10-3+/t11-,13?,14-,16-,18-,20?/m0/s1
4.3 InChlKey
VVLPFXAEVKKWTK-JTJLKIRNSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C4C2CC5(C3N(C6=C5C=CC=C6O)C)C4=O
4.5 lsomeric SMILES
C/C=C/1\CN2[C@H]3CC45[C@H](C2C[C@@H]1[C@@H]3C4=O)N(C6=C5C=CC=C6O)C
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
