3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
4.1148 -0.0737 -1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3835 1.2775 0.9928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -3.9476 1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6626 2.0946 1.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 0.1064 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 -0.2359 0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 0.4261 -0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -4.0548 -0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -4.3416 -0.7756 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -0.2183 -0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1680 -1.7285 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 0.5089 0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2694 2.0276 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -2.3310 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 0.1522 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 0.5815 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 -3.8193 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 2.5767 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 2.8631 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 1.0066 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3680 1.8469 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 0.7385 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -4.1006 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 2.1511 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 2.4191 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4538 1.3107 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 2.7638 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 0.1217 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 -2.2393 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -1.9326 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 0.1549 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0607 2.1732 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -2.1943 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 -1.8162 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5380 0.2911 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 -4.3630 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -4.2300 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 2.4957 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 3.6380 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7109 2.0616 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 2.8644 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 2.4757 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 3.9038 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0031 -1.2367 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9409 -0.0332 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8145 -0.1587 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4185 -4.2020 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 2.1002 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 0.0848 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 3.0720 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 1.0917 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 3.8257 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6368 2.6895 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 -4.4636 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -4.4019 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5256 2.5262 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 23 2 0 0 0 0
4 27 1 0 0 0 0
4 56 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 44 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 23 1 0 0 0 0
9 54 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
4.2 InChl
InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1
4.3 InChlKey
VEGGTWZUZGZKHY-GJZGRUSLSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)N
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)N
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
