3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
2.3284 -4.5714 0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -2.6536 -2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5663 -4.0087 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8613 0.5187 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8470 2.3525 1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0138 0.2086 -1.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2693 0.4518 1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 -1.3229 0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3730 0.6202 -0.6155 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -4.2241 -0.4911 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4571 -4.6472 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8337 -2.7675 -0.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5012 -3.6524 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 -1.8509 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2004 -2.2284 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6030 -2.2858 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -1.9326 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 -0.0025 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 -1.4377 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4032 2.9524 1.3414 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2351 0.7516 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5222 4.2076 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 2.0474 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5136 3.8844 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.0852 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4192 3.3808 2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 5.1619 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 -0.5654 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4623 4.8509 -3.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2305 2.2644 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9636 1.5793 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5563 1.1235 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7977 1.8958 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8579 0.8843 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1436 -0.2152 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3015 0.3154 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -4.9116 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 -5.6341 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -0.8200 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6594 -2.2182 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -2.9457 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 -1.6967 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6114 -1.9984 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6641 -1.3433 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3118 2.3574 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 0.2360 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 4.8862 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4450 4.7475 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 2.5377 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3837 3.2645 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6189 3.3044 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9289 -1.1738 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4123 2.5098 3.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5494 4.0002 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3207 3.9606 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6735 5.7952 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4366 5.7360 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5447 4.3080 -3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3171 4.2415 -3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 5.7777 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 -0.4684 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5975 1.9025 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3701 3.3497 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4560 2.3084 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6874 0.8456 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 -0.3058 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3698 0.2744 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3015 2.8897 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 13 2 0 0 0 0
4 18 2 0 0 0 0
5 33 1 0 0 0 0
5 68 1 0 0 0 0
6 34 2 0 0 0 0
7 36 2 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 32 1 0 0 0 0
9 36 1 0 0 0 0
9 67 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
19 25 2 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 35 2 0 0 0 0
28 61 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4-methyloct-2-enamide
4.2 InChl
InChI=1S/C27H32N2O7/c1-3-4-9-17(2)11-14-22(33)28-18-16-27(35,26-25(36-26)24(18)34)15-8-6-5-7-10-21(32)29-23-19(30)12-13-20(23)31/h5-8,10-11,14-17,25-26,30,35H,3-4,9,12-13H2,1-2H3,(H,28,33)(H,29,32)/b6-5+,10-7+,14-11+,15-8+/t17?,25-,26-,27-/m1/s1
4.3 InChlKey
LEERCZRUWSNMMK-GIWWSJOHSA-N
4.4 Canonical SMILES
CCCCC(C)/C=C/C(=O)NC1=C[C@@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)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
