3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
1.4669 2.8564 -1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 0.3013 2.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 4.5210 0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4119 1.2782 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6478 -0.1973 -0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7494 0.8634 1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0642 -0.5348 1.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -3.6452 -1.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 2.8531 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 0.0269 -1.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0442 -1.4661 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 0.8661 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 -2.2155 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 0.6114 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 1.8363 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -1.8518 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 -3.5684 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 0.3613 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 -2.3939 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 2.3085 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -2.8934 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 -4.5950 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 0.1768 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 0.8524 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -4.2314 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1743 -4.8652 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 4.1636 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 0.4836 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 1.1590 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 0.9747 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 5.1493 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -0.2045 3.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4407 0.5707 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6529 0.4484 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0944 0.2362 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 2.1309 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 1.7279 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 -2.2482 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -0.4296 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 -2.6544 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 -5.6379 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 -0.2021 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 1.0033 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 -5.0003 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -4.6246 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 -5.3826 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 -5.4814 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 1.5485 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 5.2387 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 4.8354 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 6.1325 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 -0.2889 3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 0.4903 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 -1.2118 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 1.1337 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -0.4408 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4527 -0.2908 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
3 27 2 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 34 1 0 0 0 0
5 57 1 0 0 0 0
6 34 2 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 38 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 42 1 0 0 0 0
24 29 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(5-acetyl-11-methyl-6-oxo-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-8-yl)-2-methoxyphenoxy]acetic acid
4.2 InChl
InChI=1S/C25H23N3O6/c1-13(29)28-11-17-24(25(28)32)22(14-7-8-19(20(9-14)33-3)34-12-21(30)31)15-10-27(2)18-6-4-5-16(26-17)23(15)18/h4-10,22,26H,11-12H2,1-3H3,(H,30,31)
4.3 InChlKey
ZXWCERGPPZORAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CC2=C(C1=O)C(C3=CN(C4=CC=CC(=C43)N2)C)C5=CC(=C(C=C5)OCC(=O)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
