3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
0.5999 3.3759 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 0.3605 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2760 2.0253 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 2.6987 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6966 0.7166 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 1.3432 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2550 3.1139 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 -0.4043 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 -1.0124 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 -1.5264 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 -0.2410 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 2.2498 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 3.7764 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 1.0229 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -1.8452 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 -2.9288 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.3999 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 1.2856 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0430 -3.2267 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -3.7623 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 -1.9108 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -1.9787 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 1.4419 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 1.3773 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 -3.0005 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 -3.0685 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 1.6899 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 1.6253 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 -3.5794 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 1.7816 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 2.5824 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 1.4293 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 0.9569 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 3.9915 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 3.3804 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 3.9336 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6188 3.4956 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 4.7301 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 -1.4354 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 -3.3800 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9029 -3.8915 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -4.8408 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 -1.4716 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -1.5929 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 1.3746 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 1.2592 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 -3.3985 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1049 -3.5194 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 1.8116 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 1.6968 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 -4.4279 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 1.9747 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 8 2 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-methyl-7,8-diphenyl-1,5-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-7,9(16),10,12,14-pentaen-6-one
4.2 InChl
InChI=1S/C27H22N2O/c1-18-16-28-22-15-9-8-14-21(22)25-23(19-10-4-2-5-11-19)24(20-12-6-3-7-13-20)27(30)29(17-18)26(25)28/h2-15,18H,16-17H2,1H3/t18-/m1/s1
4.3 InChlKey
HCEPHDSJVMCMEA-GOSISDBHSA-N
4.4 Canonical SMILES
C[C@@H]1CN2C3=CC=CC=C3C4=C2N(C1)C(=O)C(=C4C5=CC=CC=C5)C6=CC=CC=C6
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
