3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 51 0 0 0 0 0 0 0999 V2000
-0.2541 3.9487 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4635 -2.0863 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 1.9743 -0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -1.3779 -0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 0.5730 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 2.0300 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 -0.0520 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 0.5732 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 2.7016 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 -0.4048 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8457 -1.6215 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -0.1287 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 0.5482 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2105 2.7207 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 1.9549 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -0.1652 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 -0.3834 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 0.5782 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 2.6627 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 -2.8185 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8988 1.9772 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5923 -1.5744 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 -1.5788 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9441 -2.7718 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 -0.0791 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -2.2184 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2523 -1.4683 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4650 -3.5136 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 2.4872 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 2.1856 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 3.7243 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 2.7821 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8016 -2.0853 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -1.2101 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 0.5425 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 3.7491 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0543 -3.7520 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 2.5551 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6718 -1.5633 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9676 -2.2202 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5250 -3.6850 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0996 0.4969 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -3.3029 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5112 -3.8356 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9865 -3.9097 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 -3.9228 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
8 12 2 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 20 2 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-14,24-diazahexacyclo[12.11.0.03,12.04,9.017,25.018,23]pentacosa-1,3(12),4(9),5,7,10,17(25),18,20,22-decaen-13-one
4.2 InChl
InChI=1S/C24H18N2O2/c1-28-15-7-9-16-14(12-15)6-8-19-20(16)13-22-23-18(10-11-26(22)24(19)27)17-4-2-3-5-21(17)25-23/h2-9,12-13,25H,10-11H2,1H3
4.3 InChlKey
ZULICYPKJREYOP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)N4CCC5=C(C4=C3)NC6=CC=CC=C56
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
