3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
1.7872 -2.9082 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 -4.8167 0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -1.7043 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0706 -0.4546 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9174 -1.4052 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 3.4889 -0.7997 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 0.1381 1.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -3.0827 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 -0.1723 -1.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1810 1.2932 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 1.9362 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1014 -1.0731 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8715 -0.9221 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 3.2993 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 2.2977 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 1.4683 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6324 -2.1705 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 4.7582 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3102 -0.5836 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3283 -2.4586 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 4.2343 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 2.4166 2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 3.7654 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 4.7704 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 5.1271 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 -0.5695 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 -0.9744 -1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 -4.3827 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -0.9457 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 -1.3507 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 -1.3363 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 -5.2546 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 -1.0927 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4102 -1.0187 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4858 -0.3165 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 -0.2469 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 2.2370 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -2.5925 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -2.0223 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 5.5378 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6645 -0.0439 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 5.2886 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 2.0955 3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 4.4605 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 5.7654 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 4.0580 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6794 4.5096 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 6.1299 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 5.1217 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 4.4283 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 -0.2782 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 -0.9907 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5399 -0.9471 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 -1.6540 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 -4.8129 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 -5.3869 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -6.2393 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 -1.7071 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -0.0614 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8890 0.1440 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9495 -1.2989 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7073 0.3326 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 28 2 0 0 0 0
3 31 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 34 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 41 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
14 21 2 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 40 1 0 0 0 0
19 26 2 0 0 0 0
19 27 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
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-(5-acetyl-6-oxo-11-propan-2-yl-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-8-yl)phenoxy]acetate
4.2 InChl
InChI=1S/C27H27N3O5/c1-15(2)29-12-19-24(17-8-10-18(11-9-17)35-14-23(32)34-4)26-21(13-30(16(3)31)27(26)33)28-20-6-5-7-22(29)25(19)20/h5-12,15,24,28H,13-14H2,1-4H3
4.3 InChlKey
LJEWETJWJZMAJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=C2C(C3=C(CN(C3=O)C(=O)C)NC4=C2C1=CC=C4)C5=CC=C(C=C5)OCC(=O)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
