3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
-3.3856 0.1767 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 -1.7268 2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1436 2.6930 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 1.3259 0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 2.7759 -1.3346 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 1.7921 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 -3.3731 1.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 0.4447 0.9536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7316 1.0227 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 1.2173 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 2.0009 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.1588 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 2.1412 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 0.6547 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 2.7694 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 -0.9756 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 2.5765 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 1.1757 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 0.9681 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 0.2553 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 2.9838 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 3.6096 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5881 -0.0220 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -2.0513 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5890 -1.2886 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 3.7116 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -2.6715 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8141 -3.7039 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4567 1.9281 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -0.6923 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3101 -0.9051 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 -4.4504 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -2.9627 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 -5.0284 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 1.0641 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5976 -4.2813 -3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 -5.3129 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 0.4845 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -0.0539 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 3.6408 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 2.3412 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 2.1749 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 0.7910 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 3.4074 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -0.7008 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 0.6895 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 3.0761 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 4.2129 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1247 0.9327 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -0.5207 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 4.3758 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2506 -0.0241 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 -1.6074 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6529 -0.9594 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3244 -0.4274 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3490 -1.0783 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8195 -1.8792 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 -5.1246 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -4.9915 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -4.0623 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -2.1667 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9950 -5.8678 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 1.3096 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9301 0.0077 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1723 1.2485 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 -4.5026 -4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -6.3426 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 24 2 0 0 0 0
3 29 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
13 21 2 0 0 0 0
14 39 1 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
16 25 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 33 2 0 0 0 0
28 34 2 0 0 0 0
29 35 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 36 1 0 0 0 0
33 61 1 0 0 0 0
34 37 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 37 2 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-acetyl-11-(3-methylbutyl)-8-(1-methyl-2-oxoquinolin-3-yl)-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-6-one
4.2 InChl
InChI=1S/C30H30N4O3/c1-17(2)12-13-33-15-21-26(20-14-19-8-5-6-10-24(19)32(4)29(20)36)28-23(16-34(18(3)35)30(28)37)31-22-9-7-11-25(33)27(21)22/h5-11,14-15,17,26,31H,12-13,16H2,1-4H3
4.3 InChlKey
FFKLDDFZYYVFGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCN1C=C2C(C3=C(CN(C3=O)C(=O)C)NC4=C2C1=CC=C4)C5=CC6=CC=CC=C6N(C5=O)C
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
