3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-1.1301 -2.8960 0.9380 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 1.7329 1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -1.8106 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8298 0.1741 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 -0.3175 0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 1.5709 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 0.8572 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 2.1086 1.1112 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9139 1.3587 -1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5275 2.4571 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 0.7461 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 2.1322 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 0.0075 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 1.2655 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 0.8646 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 1.4568 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -1.5577 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 0.9801 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 0.7218 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -2.6342 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 -2.6293 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 0.4261 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 -2.4309 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 0.3595 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 -2.4990 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 -2.7467 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 1.5323 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -0.8756 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 1.4699 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 -0.9380 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5898 0.2348 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3339 -1.1213 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 2.8614 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1219 1.5962 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 3.4369 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6095 2.5191 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 0.4811 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 0.8074 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 3.1769 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 1.6370 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 -0.7589 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 0.0516 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 0.6137 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 0.3878 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3907 -2.5908 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 -3.5974 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 1.0866 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 1.1189 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 -0.5589 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -2.2528 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -2.3795 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.8464 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 2.5002 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 -1.7965 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 2.3867 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 -1.9296 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3299 -0.9818 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4586 -1.7390 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7201 -1.6137 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C25H27N3O3S/c1-31-20-6-4-17(5-7-20)13-26-22-8-9-23-19-11-18(15-28(23)25(22)30)14-27(16-19)24(29)12-21-3-2-10-32-21/h2-10,18-19,26H,11-16H2,1H3/t18-,19+/m0/s1
4.3 InChlKey
SDVKYGJSWTWIDW-RBUKOAKNSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC2=CC=C3[C@@H]4C[C@@H](CN(C4)C(=O)CC5=CC=CS5)CN3C2=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
