3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
0.5433 1.7638 0.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 -1.9759 0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 1.5635 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 0.4256 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1843 0.0320 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 -3.7786 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 0.2453 -0.2995 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -1.8613 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -0.4760 0.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1300 -1.7589 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -2.7058 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 1.4038 -0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6491 0.6394 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 -0.3143 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 0.2769 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 0.3687 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8531 0.5755 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -0.5757 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 1.2763 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0999 0.9074 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 1.6568 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 -0.0969 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 2.6782 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 2.1520 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7777 -1.6492 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -2.5618 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3283 1.7891 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7179 -2.4030 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 -0.6291 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 0.4851 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 -1.2455 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 -2.7579 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0612 -1.2231 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 -2.2778 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 -3.7200 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 -2.7864 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 0.7601 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7847 1.4820 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7405 0.0565 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2426 -0.0120 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2328 1.4252 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 2.3836 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 -0.7953 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 3.3079 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 3.2704 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 2.4784 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 3.2264 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7469 -2.1186 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 1.2893 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4919 2.0185 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2064 2.7351 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6837 2.0834 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 13 2 0 0 0 0
5 16 2 0 0 0 0
6 26 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
12 37 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 25 2 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
4.2 InChl
InChI=1S/C20H25NO6/c1-5-6-13-9-17(22)27-16-10-14(7-8-15(13)16)26-12(4)19(23)21-18(11(2)3)20(24)25/h7-12,18H,5-6H2,1-4H3,(H,21,23)(H,24,25)/t12?,18-/m0/s1
4.3 InChlKey
WONDFFZYEUQHTE-ZJFPTPTDSA-N
4.4 Canonical SMILES
CCCC1=CC(=O)OC2=C1C=CC(=C2)OC(C)C(=O)N[C@@H](C(C)C)C(=O)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
