3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 68 0 1 0 0 0 0 0999 V2000
-0.9074 0.4461 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 -0.4228 -0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6470 0.3650 1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8199 -0.4019 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6206 -0.6521 1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 0.8098 0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7366 -1.0257 -0.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -2.4730 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 -1.1056 0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3852 1.5183 -0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6711 0.1125 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 3.0390 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 -2.5855 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 -2.6884 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 -3.6221 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6249 0.8747 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 0.8843 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 3.6599 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 3.8020 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 -0.2979 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 0.1785 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 0.2848 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 -0.1476 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3616 -0.2420 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1897 0.0219 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 1.7753 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -0.3398 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9981 -0.8799 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1454 -0.8876 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 -1.0082 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 1.3894 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 3.2416 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 -3.5744 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 -2.4340 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -1.8485 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 -3.6739 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -2.6389 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -1.9450 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 -3.6653 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1139 -4.5946 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 -3.5053 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 -1.4801 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 1.0461 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 -0.0121 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 0.9051 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 1.7618 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 3.2245 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1022 3.5069 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 4.7382 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 3.6513 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 3.4825 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 4.8778 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 -1.1625 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -0.1206 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 0.5533 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 -1.3376 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6951 0.1132 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3687 0.0724 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3988 -1.0517 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9372 0.3559 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1054 0.5327 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 2.0751 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 2.0917 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6152 2.3691 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8222 -1.8958 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2387 -0.2215 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9115 -1.5275 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3215 0.1189 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0642 -1.2488 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 20 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 27 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
4.2 InChl
InChI=1S/C22H40N2O5/c1-12-28-19(26)15(4)13-16(14(2)3)24(11)18(25)17(21(5,6)7)23-20(27)29-22(8,9)10/h13-14,16-17H,12H2,1-11H3,(H,23,27)/b15-13+/t16-,17-/m1/s1
4.3 InChlKey
MFZVQAHFZVUOFQ-IDGBWPAGSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CC(C(C)C)N(C)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C
4.5 lsomeric SMILES
CCOC(=O)/C(=C/[C@H](C(C)C)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)/C
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
