3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.6986 -2.2960 2.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 -0.5602 1.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 -0.7122 -1.0218 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.3831 -1.1913 0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 0.2059 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 -2.4159 -1.4511 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0181 -0.0371 -1.5908 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2856 -1.3994 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 -2.0629 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 0.2937 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -0.3950 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9983 -2.4641 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.0082 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 0.9756 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 -1.4825 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 1.2877 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 -1.1219 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 1.1459 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -1.2738 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 1.0873 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2241 -0.0259 2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0159 2.4171 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 0.3660 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4488 1.7707 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 3.2859 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 4.5942 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 -3.4089 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 0.7024 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -1.6457 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 -1.3943 -3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 -2.8274 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -2.1751 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 0.3652 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 1.2840 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 -0.3572 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 -3.0836 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 -2.9734 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 1.7923 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 0.9999 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -1.6157 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -2.4499 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8707 1.3773 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 2.2492 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 -1.8826 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 -1.0993 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 2.0000 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 -0.0477 3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 2.6266 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 2.4157 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 1.7636 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 2.1619 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 3.0705 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0744 4.7455 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 4.6458 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 5.4149 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 23 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C21H29N3O2/c1-3-4-17-5-6-20(26)24-13-16-11-18(21(17)24)14-23(12-16)19-7-9-22(10-8-19)15(2)25/h3-6,16,18-19H,7-14H2,1-2H3/b4-3+/t16-,18+/m0/s1
4.3 InChlKey
FVPGSGBAGJFGAX-NDIJEHHESA-N
4.4 Canonical SMILES
C/C=C/C1=C2[C@@H]3C[C@@H](CN(C3)C4CCN(CC4)C(=O)C)CN2C(=O)C=C1
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
