3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
0.3553 5.6390 -0.5147 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2022 -2.5613 0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.5424 0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 2.1676 2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -1.6650 3.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 1.8658 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 -0.5348 1.3518 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 3.2070 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 0.6519 2.1008 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1008 1.7169 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 -3.7249 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 2.3280 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 1.2158 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 3.4061 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -3.2979 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2132 -4.3739 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 -4.6755 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 -1.5930 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 4.8056 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 1.0096 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 0.1679 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 0.5354 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 -0.9822 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 1.7285 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 0.4724 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 -0.2471 -3.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 -1.7648 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 -1.3972 -3.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6147 -0.7327 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 0.5101 -2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7951 -1.9002 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 -0.6573 -3.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 -1.8624 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 0.3504 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 1.2870 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 2.5189 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4391 1.5607 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 2.7938 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 -0.5962 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 -4.1655 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4231 -2.8331 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 -2.5836 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8676 -4.4187 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -5.3997 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -3.8701 3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -4.1948 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -4.9443 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -5.5959 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0504 4.7871 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 5.3511 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 2.0610 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9139 0.9461 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 1.4280 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.2802 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7389 1.6940 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5099 2.5911 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 0.0387 -4.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4546 -2.6607 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 -2.0067 -3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 -0.7745 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 1.4424 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8388 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -0.6282 -4.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 -2.7715 -3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 13 2 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2S,5E)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxyiminohexanoate
4.2 InChl
InChI=1S/C25H31ClN2O5/c1-25(2,3)33-24(30)27-22(23(29)31-17-19-10-6-4-7-11-19)15-14-21(16-26)28-32-18-20-12-8-5-9-13-20/h4-13,22H,14-18H2,1-3H3,(H,27,30)/b28-21+/t22-/m0/s1
4.3 InChlKey
PNNFUEJDTYIUJA-ZBEKHICHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCC(=NOCC1=CC=CC=C1)CCl)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC/C(=N\OCC1=CC=CC=C1)/CCl)C(=O)OCC2=CC=CC=C2
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
