3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
3.6812 -1.0369 -0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3266 0.7054 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -1.3914 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 2.1481 1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 -0.2168 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 -3.6437 0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 0.5050 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 1.4429 0.9462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3216 2.8409 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8364 -1.8747 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 3.5598 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 -0.4324 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 1.4880 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 0.7194 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -1.7773 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -0.2824 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 -2.6731 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6360 -2.8107 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 -0.9861 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 -0.2462 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4582 -2.0310 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 4.9567 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 1.9710 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 2.0905 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 0.9592 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 -2.8136 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2387 -2.6717 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 -1.9255 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 3.4268 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 1.0659 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 2.7708 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 3.4596 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 3.6458 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 2.9837 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 0.3962 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8299 -3.3416 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 -3.2755 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0575 -2.0024 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -3.6441 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -3.2333 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 -2.3451 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -0.1423 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1586 -0.5686 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9821 -1.5578 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 -1.4378 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -3.0599 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 5.4525 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 5.5716 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 4.9156 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 2.8595 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 1.0342 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 -3.8224 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -2.6942 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -2.0733 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 -0.9540 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 3.9509 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 4.0394 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2523 3.3346 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 13 2 0 0 0 0
5 20 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
14 23 2 0 0 0 0
15 21 1 0 0 0 0
15 26 2 0 0 0 0
16 25 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 28 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-ethyl-7-methyl-2-oxochromen-5-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
4.2 InChl
InChI=1S/C22H29NO6/c1-7-9-15(23-21(26)29-22(4,5)6)20(25)28-17-11-13(3)10-16-19(17)14(8-2)12-18(24)27-16/h10-12,15H,7-9H2,1-6H3,(H,23,26)/t15-/m0/s1
4.3 InChlKey
UBGDKHCSMXAMRY-HNNXBMFYSA-N
4.4 Canonical SMILES
CCC[C@@H](C(=O)OC1=CC(=CC2=C1C(=CC(=O)O2)CC)C)NC(=O)OC(C)(C)C
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
