3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.4220 -2.1299 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 -3.3564 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 -1.6467 -0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3876 1.6352 1.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -3.9251 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4427 2.2192 -0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 0.2411 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 1.7861 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4022 0.9148 -0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6421 -1.1105 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -0.6147 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 -0.7571 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -1.6955 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 -2.4031 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1402 -1.9170 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -0.0063 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 -0.2056 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -1.4831 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -2.8526 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0959 -0.9664 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -0.9926 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8239 2.9201 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4455 2.3441 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 -3.0715 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 1.3242 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 0.6692 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5008 1.6664 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5174 -0.9817 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6132 2.3328 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 1.6133 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 3.6271 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6251 2.9076 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5396 3.9145 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 1.1382 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9187 0.1308 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 0.8129 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 -2.4073 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0933 -0.7946 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3155 0.7083 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 -3.8627 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 3.6275 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 3.4781 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 2.5362 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 2.7892 -3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0344 1.5514 -3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 3.1257 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 0.8862 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 0.9059 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 1.3643 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8165 -1.9570 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1505 -0.7635 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7169 -0.2306 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 2.1261 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2781 0.8404 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 4.4111 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 3.1317 2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1245 2.1097 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8669 4.9222 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 21 2 0 0 0 0
4 27 1 0 0 0 0
4 57 1 0 0 0 0
5 24 2 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 34 1 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 19 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 40 1 0 0 0 0
20 28 1 0 0 0 0
22 41 1 0 0 0 0
22 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
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C26H25NO6/c1-13(2)24(25(29)30)27-22(28)11-18-14(3)17-10-19-21(12-20(17)33-26(18)31)32-15(4)23(19)16-8-6-5-7-9-16/h5-10,12-13,24H,11H2,1-4H3,(H,27,28)(H,29,30)/t24-/m0/s1
4.3 InChlKey
AVIBNPAURSHTAY-DEOSSOPVSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C(=C(O3)C)C4=CC=CC=C4)CC(=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
