3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 85 0 1 0 0 0 0 0999 V2000
-0.8700 3.8478 -2.4531 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 1.7827 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -0.5003 -0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 1.3390 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 -2.4298 3.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 3.8321 1.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 5.8967 -2.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -2.8684 -2.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1785 -3.4959 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 -3.6472 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 -0.9855 -2.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4979 2.1920 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3337 -3.9146 -1.4719 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8161 -1.4520 -0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 0.2354 -1.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 0.9846 0.8386 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8953 0.9542 1.9141 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5639 -0.0517 3.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 -0.4103 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 -1.5284 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 1.6791 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 -2.9152 0.6104 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2524 -1.4198 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 2.3242 2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 2.8549 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 2.8472 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -3.2733 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1667 -3.0803 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 3.8409 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 3.8532 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 -2.8676 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 4.8654 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 4.8718 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 -3.6160 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 -3.4466 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -3.0305 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -3.6045 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 -3.3889 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 -4.3022 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 4.9077 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0912 -3.1645 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -3.3472 -2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 5.7123 -3.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 -1.9260 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 -0.1221 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 0.8598 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1446 0.5634 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1636 1.7924 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 2.7522 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 0.6203 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 -0.1544 3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2901 0.2715 3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 -3.6634 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 2.7390 3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 2.2429 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 3.0405 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2487 -4.1757 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -2.4907 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 0.3952 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 -2.6072 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 5.6907 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 -3.6093 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0229 -3.8865 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -3.9039 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 -4.3730 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 -5.3045 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 4.7365 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1077 5.8700 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 4.9127 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4708 -4.0101 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7233 -2.2903 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 -3.3669 -3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6580 -3.6862 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 5.6518 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 4.8107 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7654 6.5772 -4.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4007 -0.4114 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4341 1.9580 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 3.8211 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 59 1 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 29 1 0 0 0 0
6 40 1 0 0 0 0
7 33 1 0 0 0 0
7 43 1 0 0 0 0
8 36 1 0 0 0 0
8 41 1 0 0 0 0
9 38 1 0 0 0 0
9 41 1 0 0 0 0
10 34 2 0 0 0 0
11 15 1 0 0 0 0
11 44 1 0 0 0 0
12 46 1 0 0 0 0
12 49 1 0 0 0 0
13 34 1 0 0 0 0
13 39 1 0 0 0 0
13 64 1 0 0 0 0
14 44 2 0 0 0 0
14 45 1 0 0 0 0
15 45 2 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 34 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 31 2 0 0 0 0
28 35 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
31 36 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
35 37 2 0 0 0 0
35 62 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 63 1 0 0 0 0
39 42 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
42 44 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 77 1 0 0 0 0
48 49 2 0 0 0 0
48 78 1 0 0 0 0
49 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
4.2 InChl
InChI=1S/C34H30ClN3O11/c1-16-11-19(39)27(31(41)34(16)32(42)28-23(43-2)14-24(44-3)29(35)30(28)48-34)18(17-6-7-20-22(12-17)47-15-46-20)13-25(40)36-9-8-26-37-33(38-49-26)21-5-4-10-45-21/h4-7,10,12,14,16,18,41H,8-9,11,13,15H2,1-3H3,(H,36,40)/t16-,18?,34+/m1/s1
4.3 InChlKey
BPRTXNGXMPTOTP-XJSKBYDQSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)C(=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)O)C(CC(=O)NCCC4=NC(=NO4)C5=CC=CO5)C6=CC7=C(C=C6)OCO7
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
