3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
3.2705 2.9562 3.2150 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -0.5080 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 -0.7701 -1.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4799 0.9310 -2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 -0.4313 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -3.9984 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 2.7682 -1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 2.1253 0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 0.1089 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7313 1.3144 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 -0.2352 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -2.4465 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -1.5844 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1612 -1.0545 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 1.6692 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -1.4756 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 -2.8700 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 2.1567 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 0.6155 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -0.3490 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -1.0844 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -3.1948 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 1.8081 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3367 -0.4561 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 -2.4926 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 0.4846 -0.7868 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1851 0.0238 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1543 1.8698 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 4.1192 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 2.7324 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7536 1.4501 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -2.3799 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 3.0861 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 0.3501 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 0.7337 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2876 -4.2770 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2494 -0.8471 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2072 -0.9827 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 -3.0430 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 0.5252 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0517 -1.0015 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3964 0.6694 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0695 0.0204 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 4.7291 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4871 4.1793 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 4.4992 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 17 2 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 28 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 19 2 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 16 2 3 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
18 23 2 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[[2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
4.2 InChl
InChI=1S/C21H17BrO7/c1-11(21(24)25-2)28-15-3-4-16-17(8-15)29-18(19(16)23)7-12-5-14(22)6-13-9-26-10-27-20(12)13/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1
4.3 InChlKey
YVUWPMHJCOWDIM-NSHDSACASA-N
4.4 Canonical SMILES
C[C@@H](C(=O)OC)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=CC4=C3OCOC4)Br)O2
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
