3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
3.4537 -1.5351 1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 3.0916 1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 -2.4471 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 -2.4194 0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 0.7111 -0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 2.8430 -0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 2.4807 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 2.6993 1.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 -1.5530 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6336 -0.1731 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6152 1.0161 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1525 -2.7092 -0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0806 2.3488 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 -4.0462 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 2.8150 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -2.3132 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 3.2116 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 2.0108 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -2.0090 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 2.4194 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -1.8703 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 -1.5735 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 -1.4328 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3511 -1.5654 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 -1.8078 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 -0.2482 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 0.0757 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8227 1.1535 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -2.8143 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 3.1456 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 2.2742 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 -4.2804 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -4.8558 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 -4.0491 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -2.2886 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 -0.0599 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 1.5079 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 -0.9247 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 2.5776 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5247 3.9591 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 3.6927 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 1.5210 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 1.2661 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -1.9056 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -1.9748 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 2.7505 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 2.2583 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 -1.4548 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 2.9606 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9500 -1.1965 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -0.7009 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 -1.6043 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9311 -2.4887 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 38 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 35 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 39 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 20 2 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 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
19 21 2 0 0 0 0
19 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,6R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyheptanamide
4.2 InChl
InChI=1S/C16H29N5O3/c1-3-4-5-6-15(23)21-11(2)13(22)9-12(17)10-16(24)20-8-7-14(18)19/h3-6,11-13,22H,7-10,17H2,1-2H3,(H3,18,19)(H,20,24)(H,21,23)/b4-3-,6-5+/t11-,12-,13-/m1/s1
4.3 InChlKey
HGBIYXQMCATWPJ-HPLJFFTKSA-N
4.4 Canonical SMILES
C/C=C\C=C\C(=O)N[C@H](C)[C@@H](C[C@H](CC(=O)NCCC(=N)N)N)O
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
