3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
1.9394 0.6734 2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 0.8451 2.7063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -0.7392 -1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8426 2.8842 -0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 2.3612 2.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 -2.4483 2.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3855 3.0348 -1.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -3.8343 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9087 -1.6409 -3.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6140 -3.5753 0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -3.7813 -0.2296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8619 -1.5286 -1.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7134 -0.1901 0.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2956 0.0678 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 -1.6954 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 0.6814 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 1.8659 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 1.0674 3.1756 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5949 3.2805 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 0.5920 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 0.8246 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 -0.2199 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6821 4.0620 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3744 0.5582 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 0.0224 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 4.0300 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 3.2356 -2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 3.5786 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 1.4048 2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 1.7620 -2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 -2.5950 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 2.0716 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 0.0821 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4984 -0.2217 3.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 0.7958 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 1.5624 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5008 2.8625 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 0.8729 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5072 2.2631 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -4.5385 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -4.0124 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3897 2.3565 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -3.2924 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 -2.9834 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 -3.1182 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4861 -2.5003 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4850 -2.6350 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -2.3262 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 -1.8219 -2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 0.1106 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 -2.0704 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 -1.8344 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 1.9447 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 1.3280 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 1.6554 3.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 3.8251 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 3.2344 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6395 3.9942 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 5.1253 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 -0.2090 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 3.9837 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 5.0831 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 3.2803 -2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1956 3.7264 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 1.2359 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 1.2952 -3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8274 2.5554 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8541 -0.9889 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 -0.8555 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -0.8050 4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -0.0153 4.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 0.3100 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 2.0507 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 3.9449 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3704 0.3434 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 -3.6219 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 1.1038 3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 -0.8777 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 -5.4641 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 -4.7486 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9993 3.1231 -3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0595 1.7813 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9509 1.7422 -3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7263 -3.9804 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 -3.0883 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 -3.3532 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 -2.2775 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -2.5063 -3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8612 -1.6390 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 -1.1679 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 29 1 0 0 0 0
2 20 1 0 0 0 0
2 77 1 0 0 0 0
3 22 1 0 0 0 0
3 78 1 0 0 0 0
4 28 2 0 0 0 0
5 29 2 0 0 0 0
6 31 2 0 0 0 0
7 39 1 0 0 0 0
7 42 1 0 0 0 0
8 41 2 0 0 0 0
9 49 2 0 0 0 0
10 31 1 0 0 0 0
10 40 1 0 0 0 0
10 76 1 0 0 0 0
11 41 1 0 0 0 0
11 43 1 0 0 0 0
11 84 1 0 0 0 0
12 49 1 0 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 50 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 31 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 32 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 34 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 2 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 2 0 0 0 0
24 35 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 30 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
30 36 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
32 37 1 0 0 0 0
32 67 1 0 0 0 0
33 38 2 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 36 2 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 39 2 0 0 0 0
37 74 1 0 0 0 0
38 39 1 0 0 0 0
38 75 1 0 0 0 0
40 41 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
44 85 1 0 0 0 0
45 47 2 0 0 0 0
45 86 1 0 0 0 0
46 48 2 0 0 0 0
46 87 1 0 0 0 0
47 48 1 0 0 0 0
47 88 1 0 0 0 0
48 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-[[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]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]benzamide
4.2 InChl
InChI=1S/C37H41N3O9/c1-22-7-6-10-27(41)9-5-3-4-8-25-19-30(42)34(35(45)33(25)37(47)49-22)29(23-13-17-28(48-2)18-14-23)20-31(43)39-21-32(44)40-26-15-11-24(12-16-26)36(38)46/h4,8,11-19,22,29,42,45H,3,5-7,9-10,20-21H2,1-2H3,(H2,38,46)(H,39,43)(H,40,44)/b8-4+/t22-,29?/m0/s1
4.3 InChlKey
OJYUOKXDBFCSNP-WILRJIFRSA-N
4.4 Canonical SMILES
C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCC(=O)NC3=CC=C(C=C3)C(=O)N)C4=CC=C(C=C4)OC)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
