3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
3.1411 3.0228 2.7831 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 0.3961 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 0.1839 -2.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1357 -1.4527 0.9785 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 0.1293 1.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6538 -3.6663 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 3.2570 -1.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 -1.0765 -2.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 -2.3254 1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2580 3.6508 0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 4.3555 -0.3073 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 3.9208 1.9121 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 3.9114 0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.4394 -0.8999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5713 0.1449 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 1.8200 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 -0.7027 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 0.0169 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 -0.5116 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 0.4118 -2.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7951 -0.2490 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -1.9969 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 0.0016 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -0.4180 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8668 -2.9147 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0964 -0.4501 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 -0.2766 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 -1.9943 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5472 2.9773 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6662 -3.7612 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 -3.4549 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9553 -1.5079 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -0.3888 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 -2.9317 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8565 -2.0499 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6801 -2.7720 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -0.7170 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 1.8551 -2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5307 -3.0480 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 -1.7775 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5729 -2.8237 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 4.7745 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 4.3427 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 3.6555 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 0.5013 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7885 1.8204 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 2.0519 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2678 -0.2934 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1218 -0.3116 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 0.1071 -3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 -2.2150 -2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 -2.2154 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8786 -2.6162 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 -3.9431 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3805 0.5156 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -0.3821 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 -2.1894 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 -3.6252 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 -4.8121 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -3.5855 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 -4.1979 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5948 -1.2952 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 -1.9432 3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1029 -0.0159 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 2.2112 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 2.5148 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 1.9605 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 -4.0449 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 -2.4773 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 3.3445 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 0.1806 -3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6942 -3.2258 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5445 -2.8470 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 -0.0020 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 5.4099 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 5.3590 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 4.5992 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
2 20 1 0 0 0 0
2 33 1 0 0 0 0
3 18 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 41 1 0 0 0 0
5 23 1 0 0 0 0
5 74 1 0 0 0 0
6 36 1 0 0 0 0
6 41 1 0 0 0 0
7 29 2 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 29 1 0 0 0 0
10 42 1 0 0 0 0
10 70 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 77 1 0 0 0 0
12 43 2 0 0 0 0
12 44 1 0 0 0 0
13 44 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 23 2 0 0 0 0
16 29 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 26 2 0 0 0 0
17 28 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 38 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
24 37 1 0 0 0 0
25 34 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 32 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 39 2 0 0 0 0
28 57 1 0 0 0 0
30 31 1 0 0 0 0
30 34 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 36 2 0 0 0 0
35 40 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 39 1 0 0 0 0
37 40 2 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
40 69 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 43 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]propanamide
4.2 InChl
InChI=1S/C31H33BrN4O8/c1-17-6-5-9-20(37)8-4-2-3-7-19-12-22(38)28(29(40)27(19)30(41)44-17)21(18-10-11-23-24(13-18)43-16-42-23)14-26(39)33-15-25-34-31(32)36-35-25/h3,7,10-13,17,21,38,40H,2,4-6,8-9,14-16H2,1H3,(H,33,39)(H,34,35,36)/b7-3+/t17-,21?/m0/s1
4.3 InChlKey
PTHSULWSRJRFGV-UBYGUDHOSA-N
4.4 Canonical SMILES
C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCC3=NC(=NN3)Br)C4=CC5=C(C=C4)OCO5)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
