3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 0 0 0 0 0 0999 V2000
-5.2379 -1.0570 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 2.3773 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 2.8284 0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -0.2325 -0.4927 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 0.0432 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 1.0551 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 -1.4100 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 0.4978 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7659 0.6705 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 2.4113 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -1.7787 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 -0.7447 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 1.9731 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 0.2338 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 1.6173 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 3.3635 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 -2.4323 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 -3.1235 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.9215 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 2.9612 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -3.7724 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 -4.1200 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8087 -0.4783 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5627 -0.1244 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -0.4333 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8847 0.2849 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6650 -0.0239 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4359 0.3351 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 3.8203 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 -1.1650 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 0.6726 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 0.9332 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8388 1.3268 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 4.4180 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -2.2208 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1242 -1.6733 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 -1.4487 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 -3.4089 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2832 3.6967 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 -4.5413 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8450 -5.1597 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1416 -0.1583 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -0.7093 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4848 0.5651 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0941 0.0158 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4651 0.6540 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 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
16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
4.2 InChl
InChI=1S/C24H18N2O2/c27-23-17-10-5-4-9-16(17)21-20-18(23)11-6-12-19(20)26-24(28)22(21)25-14-13-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,28)
4.3 InChlKey
XASCINRGTHLHGM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNC2=C3C4=CC=CC=C4C(=O)C5=C3C(=CC=C5)NC2=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
