3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-6.0920 1.1822 1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 2.7679 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 3.5106 0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 0.9893 -1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7761 1.4388 -0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 1.8343 1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 0.0449 0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 -2.1115 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8444 -0.7842 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 -0.0947 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6384 -2.5443 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9772 -2.2503 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2434 -3.2426 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 1.1063 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 0.5920 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 -0.3553 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 0.0322 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 0.3922 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 1.7771 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 1.3689 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 2.0778 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 1.3172 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 -0.1672 -0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6003 -1.3621 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 0.7016 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 -2.6709 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 2.6285 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -0.9302 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 0.6123 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4254 -3.8374 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7646 1.1233 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 -5.1464 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8446 -3.5389 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3443 -1.8428 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8513 -2.5875 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2594 -3.2487 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6033 -1.5158 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9420 -2.0696 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3170 -3.2548 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 -3.1038 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 -4.2314 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -1.2862 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7470 -0.0439 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0244 3.0066 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 2.3211 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 0.7641 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 -0.3279 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4900 -1.1730 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6771 -1.4667 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 1.2921 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -0.3136 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0324 -2.8814 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 -2.5790 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 -1.0610 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -1.7628 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -1.0353 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.1698 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 -3.9359 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 -3.6415 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 -5.3877 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1477 -5.9665 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -5.0930 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2102 2.2834 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 27 2 0 0 0 0
4 29 2 0 0 0 0
5 31 1 0 0 0 0
5 63 1 0 0 0 0
6 31 2 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
4.2 InChl
InChI=1S/C25H31NO6/c1-6-7-8-19(23(28)29)26-22(27)10-9-15-14(2)16-11-17-18(25(3,4)5)13-31-20(17)12-21(16)32-24(15)30/h11-13,19H,6-10H2,1-5H3,(H,26,27)(H,28,29)/t19-/m1/s1
4.3 InChlKey
MNUOTPFRDZAKGY-LJQANCHMSA-N
4.4 Canonical SMILES
CCCC[C@H](C(=O)O)NC(=O)CCC1=C(C2=CC3=C(C=C2OC1=O)OC=C3C(C)(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
