3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 97 0 1 0 0 0 0 0999 V2000
-3.2672 0.3011 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6767 -0.4754 1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 4.0353 -2.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0544 1.7927 2.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 0.3550 -1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0476 4.3343 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3936 3.1015 2.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8919 -4.9523 -1.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8773 -1.5266 1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 -0.7820 1.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8339 -0.7650 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0725 -2.1516 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5339 -1.8151 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5689 -2.4700 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3919 -0.8003 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3987 -1.4351 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8612 -1.2046 -1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7827 -1.0449 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 2.0448 -1.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0998 0.8600 -0.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8870 0.2206 2.1719 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3741 2.9028 -1.6511 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3710 -0.2715 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4579 1.5695 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 0.8657 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 3.4444 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -0.3761 3.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 3.2741 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 -1.3024 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0602 4.2319 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 2.6061 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 3.0726 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 -1.7378 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 2.3983 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 1.1592 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -2.7326 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 3.1734 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 0.5146 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1815 2.5002 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6860 1.1388 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1014 -3.3371 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 -3.6509 -0.7177 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7551 -3.0056 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4951 -1.6865 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 -3.1650 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 -3.8150 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0216 -5.3936 -2.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5401 -3.0367 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4989 -1.4587 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5165 -2.7432 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7120 -3.4452 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9572 -2.5778 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0219 -0.6991 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2914 0.1851 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4204 -0.4835 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4374 -1.7802 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4500 -0.4250 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9798 -2.1202 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1923 2.7020 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 1.2248 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 -1.3652 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6354 1.0158 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 2.3026 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5608 0.1330 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -0.7922 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 0.9574 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 2.4234 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 0.9817 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 -1.1674 3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 0.3850 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.8139 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 3.6753 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -1.7226 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 5.0421 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 4.6931 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 3.5968 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 4.5033 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 1.5194 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 2.8403 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 4.1648 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 2.8585 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -1.3347 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 -3.0193 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2920 0.7148 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -4.0560 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 -1.0659 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0381 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5310 -2.8370 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1959 -3.7040 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 0.8125 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 -2.4845 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 -4.4989 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 -6.3785 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 -5.4971 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 -4.7162 -3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 77 1 0 0 0 0
4 25 2 0 0 0 0
5 35 1 0 0 0 0
5 90 1 0 0 0 0
6 37 2 0 0 0 0
7 39 2 0 0 0 0
8 42 1 0 0 0 0
8 47 1 0 0 0 0
9 44 2 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
10 61 1 0 0 0 0
11 38 1 0 0 0 0
11 44 1 0 0 0 0
11 86 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 17 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 17 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 59 1 0 0 0 0
20 23 1 0 0 0 0
20 60 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
21 62 1 0 0 0 0
22 26 1 0 0 0 0
22 63 1 0 0 0 0
23 29 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
29 33 2 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 34 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 36 1 0 0 0 0
33 82 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 41 2 0 0 0 0
36 83 1 0 0 0 0
37 39 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
40 84 1 0 0 0 0
41 45 1 0 0 0 0
41 85 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
42 87 1 0 0 0 0
43 44 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
45 46 2 0 0 0 0
45 91 1 0 0 0 0
46 92 1 0 0 0 0
47 93 1 0 0 0 0
47 94 1 0 0 0 0
47 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R,6E,8Z,10E,13S,14R,15R,16Z)-15,24-dihydroxy-5-methoxy-14,16-dimethyl-3,21,22-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24)-hexaen-13-yl] (2S)-2-(cyclohexanecarbonylamino)propanoate
4.2 InChl
InChI=1S/C36H48N2O9/c1-22-14-13-18-27-33(42)28(21-29(39)34(27)43)38-31(40)20-26(46-4)17-11-6-5-7-12-19-30(23(2)32(22)41)47-36(45)24(3)37-35(44)25-15-9-8-10-16-25/h5-7,11-12,14,17,21,23-26,30,32,41-42H,8-10,13,15-16,18-20H2,1-4H3,(H,37,44)(H,38,40)/b6-5-,12-7+,17-11+,22-14-/t23-,24-,26-,30-,32-/m0/s1
4.3 InChlKey
HYWXXXJZXNFLKQ-CTANCHJZSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](C/C=C/C=C\C=C\[C@@H](CC(=O)NC2=CC(=O)C(=O)C(=C2O)CC/C=C(\[C@@H]1O)/C)OC)OC(=O)[C@H](C)NC(=O)C3CCCCC3
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
