3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-2.1477 -1.0958 2.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 2.7665 -2.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 -0.7723 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5266 -0.2111 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9150 -0.6564 0.7781 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5246 2.1563 -0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 -2.1045 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 -2.4309 0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 0.3504 -1.0545 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1094 1.5132 1.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0895 1.1334 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 -0.9211 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 1.2696 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 0.2333 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9647 2.3514 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 3.2568 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 -1.2714 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 2.8770 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 4.0200 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 3.8523 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -2.8135 0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8392 -4.1515 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2454 -1.8755 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 -5.1200 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8413 -3.9188 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 -1.8659 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -0.6078 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -2.5675 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 -0.0514 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 -2.0112 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2914 -0.7530 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6229 1.2121 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0069 1.5989 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1748 3.1136 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5429 3.4950 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9897 0.0325 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 2.0828 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5421 2.0289 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9086 0.5253 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4891 -1.6083 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 -1.4348 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5150 0.6839 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 1.9323 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 -0.3386 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 0.4858 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 3.4214 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 4.7297 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 4.4179 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 -2.0972 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 -3.0258 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 -4.6563 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8329 -6.0831 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 -5.3047 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 -4.7266 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 -3.4666 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 -3.2805 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -4.8730 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 -3.3421 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0606 -0.0085 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -3.5490 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 0.9173 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 -2.5625 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8825 1.6482 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4646 1.6063 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7686 1.1655 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1732 1.1470 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 3.5548 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 3.5419 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6898 3.0972 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6421 4.5840 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3409 3.1081 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 23 2 0 0 0 0
4 31 1 0 0 0 0
4 32 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 13 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 49 1 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
8 58 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S)-N-[(2S)-1-(4-butoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
4.2 InChl
InChI=1S/C27H36N4O4/c1-4-5-13-35-22-11-9-21(10-12-22)28-26(33)25(18(2)3)29-27(34)30-15-19-14-20(17-30)23-7-6-8-24(32)31(23)16-19/h6-12,18-20,25H,4-5,13-17H2,1-3H3,(H,28,33)(H,29,34)/t19-,20+,25+/m1/s1
4.3 InChlKey
JYFQUNOZYMFKRD-RNHFSVANSA-N
4.4 Canonical SMILES
CCCCOC1=CC=C(C=C1)NC(=O)[C@H](C(C)C)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
