3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-1.8747 -0.0805 3.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 -0.9194 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 1.6786 -2.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 3.0357 -2.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -0.8484 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -0.4689 0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 -0.2806 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 2.3978 -0.1717 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 -0.6974 1.5747 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9881 -1.0826 -0.7071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8849 0.4045 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -0.3775 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 0.2926 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -0.3777 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -0.7527 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 0.8049 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 -2.5639 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 0.4290 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 -0.2772 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 1.5566 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -3.1880 -2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -3.3013 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 0.7666 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3871 1.9001 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 0.7274 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 1.5096 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 -1.1126 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 -4.5496 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -4.6629 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 -5.2870 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6931 0.8965 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9430 -0.9435 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 1.6181 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5102 0.0610 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 3.3441 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 2.7159 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5808 3.7129 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 3.9199 -2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 -1.6691 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -0.6002 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 0.3233 3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 1.3965 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 -0.6759 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 1.8687 3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 -2.6261 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 -2.8527 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1509 0.4654 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 2.4787 3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 1.7877 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 -1.9025 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -5.0356 -3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 -5.2383 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -6.3473 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 1.6764 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5794 -1.5946 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5881 0.1927 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 2.3046 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 3.7699 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 4.1534 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 1.8781 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 2.2740 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 4.5231 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 4.1408 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2648 4.3580 -3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 4.7093 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 3.3470 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 33 2 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 33 1 0 0 0 0
8 35 1 0 0 0 0
8 57 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 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
19 25 1 0 0 0 0
19 27 2 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 28 1 0 0 0 0
21 45 1 0 0 0 0
22 29 2 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 31 2 0 0 0 0
25 33 1 0 0 0 0
26 49 1 0 0 0 0
27 32 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 34 1 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
34 56 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 37 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-methoxypropyl)benzamide
4.2 InChl
InChI=1S/C30H28N4O4/c1-38-17-9-16-31-28(35)21-13-6-8-15-24(21)34-29(36)25-18-22-20-12-5-7-14-23(20)32-26(22)27(33(25)30(34)37)19-10-3-2-4-11-19/h2-8,10-15,25,27,32H,9,16-18H2,1H3,(H,31,35)/t25-,27?/m0/s1
4.3 InChlKey
MGLKQSXKMSQVFT-PVCWFJFTSA-N
4.4 Canonical SMILES
COCCCNC(=O)C1=CC=CC=C1N2C(=O)[C@@H]3CC4=C(C(N3C2=O)C5=CC=CC=C5)NC6=CC=CC=C46
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
