3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.0901 3.0581 0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7536 2.2374 1.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 3.4367 -0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 0.1514 -1.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4645 -2.5738 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5068 -2.7792 0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 -0.5554 0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 0.9047 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 0.4388 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 1.2851 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 0.9568 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4791 0.6156 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 2.2035 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2627 0.1023 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 1.9169 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 0.1230 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 0.3540 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 2.7545 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 2.6676 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -0.9925 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 1.1441 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3660 -1.1524 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9251 -0.0110 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0732 -0.9996 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9203 -1.3703 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3631 -2.1829 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0568 0.1378 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 -2.6125 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9117 -3.4250 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4321 -2.1938 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4645 -3.6399 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 1.8509 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 0.2769 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 -0.9142 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 -0.5568 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 1.0606 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 3.7669 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -1.3096 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3386 -1.1415 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -1.6788 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5666 1.2512 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 -0.6343 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1394 -1.3372 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9315 -0.5808 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 -2.0332 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0846 -0.1811 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8320 0.9917 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 0.4879 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8992 -2.7799 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 -4.2252 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8915 -4.6071 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 -3.3496 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 19 2 0 0 0 0
4 23 2 0 0 0 0
5 30 1 0 0 0 0
5 52 1 0 0 0 0
6 30 2 0 0 0 0
7 23 1 0 0 0 0
7 24 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 2 0 0 0 0
9 10 2 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 43 1 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
4.2 InChl
InChI=1S/C24H21NO6/c1-13-16(8-9-22(26)25-14(2)23(27)28)24(29)31-21-11-20-18(10-17(13)21)19(12-30-20)15-6-4-3-5-7-15/h3-7,10-12,14H,8-9H2,1-2H3,(H,25,26)(H,27,28)/t14-/m0/s1
4.3 InChlKey
WMBHYZBRHYIUHX-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=CC=C4)CCC(=O)N[C@@H](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
