3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
5.5208 1.0313 -0.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9597 2.4789 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 3.1585 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7694 0.5226 1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 -2.5071 -1.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 -2.4004 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2341 -0.4145 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 -0.9628 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7480 -2.2748 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -2.6810 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1028 -1.5079 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -0.1042 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5738 -0.3170 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 -0.3090 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 0.9083 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -0.6065 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 0.3141 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 1.5134 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 1.8539 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 0.0716 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 1.0245 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 0.9300 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 2.2988 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0625 -1.2652 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 0.2984 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 0.1660 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6376 -0.6664 0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4974 0.5428 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5391 0.8400 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -1.9362 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 -2.1961 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 -3.0527 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 -3.0476 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5299 -3.5119 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3089 -1.1750 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0551 -1.8491 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1652 0.5794 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6716 -0.5391 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 -1.5543 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 2.7936 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 0.3666 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 1.9214 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 0.8973 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -0.7051 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -1.3643 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 -2.0837 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 -1.4271 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7556 -0.8491 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 -0.6630 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5268 0.3733 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1354 1.4350 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9723 0.0079 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1548 1.7256 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5371 1.0385 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4882 -3.3219 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 26 2 0 0 0 0
5 30 1 0 0 0 0
5 55 1 0 0 0 0
6 30 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]butanoic acid
4.2 InChl
InChI=1S/C23H25NO6/c1-3-17(22(26)27)24-21(25)9-8-13-12(2)15-10-16-14-6-4-5-7-18(14)29-20(16)11-19(15)30-23(13)28/h10-11,17H,3-9H2,1-2H3,(H,24,25)(H,26,27)/t17-/m0/s1
4.3 InChlKey
WVCRJIXAIPQALC-KRWDZBQOSA-N
4.4 Canonical SMILES
CC[C@@H](C(=O)O)NC(=O)CCC1=C(C2=CC3=C(C=C2OC1=O)OC4=C3CCCC4)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
