3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
0.8731 -6.2148 -0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -5.1747 2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -4.1800 -2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9238 -1.0441 0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3187 3.8099 1.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6509 1.8869 -2.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 1.4915 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 -2.7076 -0.6839 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1666 1.6610 -0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 -5.2232 -0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5901 -5.1280 -1.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4165 -4.3365 1.0449 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7524 -4.2466 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 -3.5338 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 -3.4735 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -3.3962 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -2.8185 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 -1.5381 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -1.8887 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9175 -0.9154 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 -1.3129 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3366 0.2254 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -0.3634 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5145 4.3444 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2968 3.7404 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1678 2.5649 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2632 3.5311 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9556 4.4925 0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5731 0.8758 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3980 2.6336 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3449 0.2084 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7130 5.8943 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3484 1.1804 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6648 3.8091 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9111 4.5224 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9996 2.0177 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2350 2.6671 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8583 5.9393 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 -5.5578 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -5.3414 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 -3.0275 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 -3.1567 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 -5.6767 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 -2.9109 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 -3.0301 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 -1.6474 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 -1.4086 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -1.5458 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 0.7076 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 -0.1267 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2924 5.4008 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0830 4.2682 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4532 4.4721 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2541 3.3282 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4509 3.8982 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1662 0.3974 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3461 -0.0178 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6848 6.3474 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2493 6.5386 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1690 1.1838 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 4.2899 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8729 4.9612 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1036 3.5118 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5011 5.1185 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4070 2.4966 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8313 2.1914 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 5.6024 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2865 5.3060 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8044 6.9636 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6473 4.5587 1.9672 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 43 1 0 0 0 0
3 13 2 0 0 0 0
4 18 2 0 0 0 0
5 27 1 0 0 0 0
5 70 1 0 0 0 0
6 30 2 0 0 0 0
7 33 2 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 44 1 0 0 0 0
9 26 1 0 0 0 0
9 33 1 0 0 0 0
9 60 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 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 41 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
23 31 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 30 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
28 35 1 0 0 0 0
28 55 1 0 0 0 0
29 36 2 0 0 0 0
29 56 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 38 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E)-N-[(1S,5S,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]-8-methyldeca-2,4,6-trienamide
4.2 InChl
InChI=1S/C29H32N2O7/c1-3-19(2)12-8-4-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h4-14,17-19,27-28,32,37H,3,15-16H2,1-2H3,(H,30,34)(H,31,35)/b5-4+,7-6+,12-8+,13-9+,14-10+,17-11+/t19?,27-,28-,29+/m1/s1
4.3 InChlKey
OTILGUINRVYYKM-BSZZVILASA-N
4.4 Canonical SMILES
CCC(C)/C=C/C=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
