3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.9870 -0.4047 1.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 -2.9841 0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 -3.2466 -1.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9451 -1.0309 -0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 0.1733 1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 3.0241 -0.4471 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7996 0.3609 -1.2936 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9907 0.5930 -0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6961 1.8793 0.4916 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7444 1.5773 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5430 0.2938 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 -0.9201 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 1.6813 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 2.9157 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 0.9342 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 -0.6439 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 -2.1126 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 -1.8892 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 -0.3467 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 4.3204 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 0.8741 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 -0.3921 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 0.2125 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3818 -0.4354 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -3.2517 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 -2.4185 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 1.2364 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 0.7787 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 2.0661 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6489 1.5915 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1043 1.4925 -2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -1.1538 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 -0.8024 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 1.1057 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0779 2.6438 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 3.0570 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 3.7173 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 -0.8124 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 4.4078 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 5.1262 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 4.5058 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 1.3544 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8812 -0.2511 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 -1.4144 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 0.3499 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -2.4217 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2594 -3.4630 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4512 -4.1394 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -2.9823 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 -2.5732 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 -2.7830 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 1.2639 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0049 1.0584 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 2.1957 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 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
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5,11,12-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
4.2 InChl
InChI=1S/C21H27NO5/c1-22-7-6-21-11-15(23)19(26-4)20(27-5)18(21)14(22)8-12-9-16(24-2)17(25-3)10-13(12)21/h9-10,14,18H,6-8,11H2,1-5H3
4.3 InChlKey
YRYHFXJRUQQCBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC23CC(=O)C(=C(C2C1CC4=CC(=C(C=C34)OC)OC)OC)OC
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
