3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
4.3150 -0.1918 -0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 -0.6273 -1.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 -0.7348 -2.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 -1.7246 1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5734 0.8240 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0039 0.1842 -1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 2.8546 -1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 -0.4805 -0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 3.5811 0.8421 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 3.4726 0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3873 -0.3138 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2323 0.7742 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6980 -0.0684 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4348 -1.7344 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 2.1917 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7959 1.3497 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6253 2.3991 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 -2.1052 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9640 -1.7211 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -0.7965 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -2.2739 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -0.4560 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 -1.9403 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 -1.0278 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -2.4911 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 -2.0708 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 -1.1012 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -3.5210 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -2.5008 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 -1.5439 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2477 0.5619 0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6680 1.9507 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 2.0764 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 3.4584 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 0.4792 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 3.2675 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 0.6411 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.6903 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7681 -0.7718 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5619 -0.2526 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 -1.8389 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6200 -2.4541 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 2.9175 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4734 2.3890 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0320 1.4961 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7682 1.4827 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4766 2.3501 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 3.4002 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1074 -3.1842 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 -1.5938 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -2.9788 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 0.2570 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 -3.8876 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -4.3972 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 -3.0991 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 -3.5162 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 -2.5339 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2511 0.3579 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 2.1722 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 2.7077 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4404 -0.4361 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 1.3191 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 1.8850 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 3.6592 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 4.2322 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 3.9032 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4952 0.7920 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 3.2844 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 3.8132 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 27 2 0 0 0 0
4 30 2 0 0 0 0
5 35 1 0 0 0 0
5 67 1 0 0 0 0
6 35 2 0 0 0 0
7 36 2 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 61 1 0 0 0 0
9 34 1 0 0 0 0
9 36 1 0 0 0 0
9 66 1 0 0 0 0
10 36 1 0 0 0 0
10 68 1 0 0 0 0
10 69 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 29 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 30 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-(carbamoylamino)-2-[[2-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)acetyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C26H33N3O7/c1-15-17-12-16-7-10-26(8-3-2-4-9-26)36-20(16)14-21(17)35-24(33)18(15)13-22(30)29-19(23(31)32)6-5-11-28-25(27)34/h12,14,19H,2-11,13H2,1H3,(H,29,30)(H,31,32)(H3,27,28,34)/t19-/m0/s1
4.3 InChlKey
SVWSDCMKKYMTDT-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=C3CCC4(CCCCC4)OC3=C2)CC(=O)N[C@@H](CCCNC(=O)N)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
