3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 56 0 0 0 0 0 0 0999 V2000
-2.2841 -0.7549 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 -2.7515 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1356 -0.1362 -1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2640 -0.1150 1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 -0.6786 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7226 2.6523 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 0.6769 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 1.3466 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -0.9163 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 0.3393 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 1.3002 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8703 0.4472 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 -1.5476 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7117 -0.9674 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 0.3877 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 -2.1124 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 2.7488 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 -0.8022 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -2.0325 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1711 0.9650 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 3.3278 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8175 -1.8202 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2762 0.1089 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0999 -1.2754 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.5373 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3792 0.3815 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 0.3325 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.2855 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 0.1877 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4946 0.1407 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1524 0.0918 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5979 -0.0608 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5566 -0.2868 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 1.3747 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -3.0819 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 3.3557 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -2.9517 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3449 2.0384 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 4.4095 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 -2.8998 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2799 0.5247 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9665 -1.9305 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 1.0867 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5764 1.1205 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 0.4036 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 0.3198 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9162 0.1509 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0203 0.0690 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8298 -0.3315 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0556 0.5726 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8675 -1.2171 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 32 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 11 2 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 14 1 0 0 0 0
14 22 2 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxymethyl]benzoate
4.2 InChl
InChI=1S/C27H18N2O4/c1-32-27(31)17-8-6-16(7-9-17)15-33-18-10-11-23-22(14-18)20-12-13-28-24-19-4-2-3-5-21(19)26(30)29(23)25(20)24/h2-14H,15H2,1H3
4.3 InChlKey
ZODIGRKFMHAYJS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)N4C5=C3C=CN=C5C6=CC=CC=C6C4=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
