3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
0.3140 -0.2387 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 -0.2012 2.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 -1.6709 1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 1.6584 -0.7716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 0.9854 0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 0.4625 0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 -2.9951 0.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1103 3.1601 0.6076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9669 2.2153 -1.4898 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9237 3.4807 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 2.7265 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 2.0821 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 1.8445 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 1.0599 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 0.0991 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 0.5700 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 -0.0862 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 -1.0245 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -1.1430 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -0.5969 0.4767 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2377 -0.1778 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -1.7894 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 0.6690 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 -4.2768 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 0.0631 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 2.0576 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 -4.6940 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -4.8424 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 0.8456 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 2.8400 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0846 2.2340 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 -5.3169 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 4.0580 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5545 2.4304 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 3.8026 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 4.3051 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 2.4758 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 3.5775 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 2.5552 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 1.6530 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 0.9479 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 2.6505 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 0.1273 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 -1.7812 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 -1.9875 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 1.0251 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -0.8772 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 0.3590 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 -1.0674 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 -2.9934 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 -4.2268 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 -5.0099 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4054 -1.0179 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2864 2.5420 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 -5.6472 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -3.9554 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 -5.5598 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -3.8850 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0387 0.3737 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 3.9211 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8036 2.8432 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -5.4164 -3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5565 -4.6053 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 -6.2915 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 50 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 30 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 32 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
4.2 InChl
InChI=1S/C25H32N4O3/c1-2-3-12-26-24(31)21(14-18-8-5-4-6-9-18)27-25(32)28-15-19-13-20(17-28)22-10-7-11-23(30)29(22)16-19/h4-11,19-21H,2-3,12-17H2,1H3,(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
4.3 InChlKey
YTGPCJHCAKRFAW-HKBOAZHASA-N
4.4 Canonical SMILES
CCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N2C[C@H]3C[C@@H](C2)C4=CC=CC(=O)N4C3
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
