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
4.4892 -0.8503 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -2.7116 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 -3.5703 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 -1.4049 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 2.9891 0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9420 3.3234 -1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 0.3770 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0276 1.1929 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3217 2.5970 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 0.3788 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8458 2.8397 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3963 0.6988 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5956 2.2251 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 0.4137 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -0.8294 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -1.8879 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 0.6179 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5779 -0.4236 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 -1.6378 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 -0.2840 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 -1.3130 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 -3.2084 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -2.6136 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 -1.2767 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 1.0267 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9244 -0.8002 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4165 1.0435 -0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8495 0.5346 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 2.5533 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 3.2711 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 2.8323 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 3.9172 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2431 2.4010 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0301 0.1957 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6937 0.3472 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6659 2.4489 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 2.7006 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 1.5893 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 -3.2272 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -4.0007 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 -3.4350 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -0.6613 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 -2.2670 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 1.0783 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 1.2126 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 1.8538 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 0.7941 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 0.8274 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 1.0126 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8882 -0.5485 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3155 0.7467 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 3.9678 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 19 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 29 1 0 0 0 0
5 52 1 0 0 0 0
6 29 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C22H23NO6/c1-10-14-8-16-13-6-4-5-7-17(13)28-20(16)11(2)19(14)29-22(27)15(10)9-18(24)23-12(3)21(25)26/h8,12H,4-7,9H2,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
4.3 InChlKey
JBBWJTWWKIIEMQ-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C4=C(O3)CCCC4)C)CC(=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
