3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-1.7735 -0.5051 3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -0.8293 -1.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -4.9429 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 1.4391 -1.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 -0.6292 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2509 -0.7213 0.7394 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 0.6722 -0.7441 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 2.1402 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 -0.6180 1.4447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0437 -0.5458 -0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7976 0.5990 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 0.2874 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 0.8087 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -0.6113 1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -0.7303 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 1.5277 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -1.9247 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 1.4235 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 -0.7930 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 2.2629 2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -2.8114 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 -2.3042 -2.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 2.0169 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9637 2.8606 2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 0.1673 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 2.7378 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -4.0778 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -1.8426 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9203 -3.5704 -3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 -4.4572 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8484 0.0778 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 1.2773 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6875 -1.9321 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4637 -0.9719 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3764 3.2973 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 2.9737 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 4.1744 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -4.4907 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 4.7685 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 3.7968 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -1.5602 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -0.0023 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 1.5026 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 0.4479 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 0.4364 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 2.3678 3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -2.4706 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -1.6244 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8340 1.9244 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 3.4274 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 3.2108 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 -2.6006 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 -3.8659 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -5.4422 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4661 0.8200 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 -2.7499 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5472 -1.0416 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 1.9556 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 4.0468 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 3.6969 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 2.5464 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 2.1848 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 4.9438 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6241 -3.6364 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 -4.2851 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -5.3079 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 4.0083 -3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 5.2212 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 5.5620 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 3.4221 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 4.6650 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 3.0170 -2.8150 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 27 1 0 0 0 0
3 38 1 0 0 0 0
4 32 2 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 45 1 0 0 0 0
8 32 1 0 0 0 0
8 35 1 0 0 0 0
8 58 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 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 28 2 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 29 2 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
28 33 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 34 1 0 0 0 0
31 55 1 0 0 0 0
33 34 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 39 1 0 0 0 0
37 40 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
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-methylbutyl)benzamide
4.2 InChl
InChI=1S/C32H32N4O4/c1-19(2)15-16-33-30(37)23-12-5-7-14-26(23)36-31(38)27-18-24-22-11-4-6-13-25(22)34-28(24)29(35(27)32(36)39)20-9-8-10-21(17-20)40-3/h4-14,17,19,27,29,34H,15-16,18H2,1-3H3,(H,33,37)/t27-,29?/m0/s1
4.3 InChlKey
MALYIZWGXHCFMS-BVOOQYFDSA-N
4.4 Canonical SMILES
CC(C)CCNC(=O)C1=CC=CC=C1N2C(=O)[C@@H]3CC4=C(C(N3C2=O)C5=CC(=CC=C5)OC)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
