3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 80 0 1 0 0 0 0 0999 V2000
-5.0929 1.9764 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 2.5571 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0852 -2.6713 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 3.5349 0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 -0.9937 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -6.2027 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 2.2545 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 -3.7263 -0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0786 -2.2026 0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 4.5490 2.2283 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 1.0074 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7313 1.7323 0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0797 0.0077 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 -1.0286 -1.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1401 2.5585 -0.7340 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8721 -1.9336 0.2446 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0561 -1.8333 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 2.7586 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 3.9277 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 -2.8388 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 2.1535 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 2.3484 -0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9733 2.3211 -1.5901 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3728 1.4789 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -2.1723 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2535 1.1475 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 1.7746 2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 -4.1656 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 3.5852 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.9580 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 2.0908 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -4.9817 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 -4.2760 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 0.9274 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 3.3448 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 -2.5933 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -0.3276 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 -1.4443 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 -1.6868 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 0.4398 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 0.9613 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 0.5759 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 -0.5352 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 -0.4791 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 2.0007 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -1.2966 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -1.1646 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 -2.5043 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9701 -2.4361 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 3.4328 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 4.5572 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 3.8261 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 4.4672 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 1.4562 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 1.4863 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 -3.1398 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0948 2.2909 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6864 0.6541 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3924 1.1733 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 0.2068 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 0.9018 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 1.5279 -3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 2.4369 3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9802 1.3747 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 0.9728 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 -4.6988 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2253 4.4806 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 3.7387 -2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 3.5059 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 2.9632 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 -4.9012 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -1.2205 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7677 0.9416 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 -0.3362 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 5.4261 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 4.5985 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 -2.0752 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 -0.7829 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 -2.4230 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 56 1 0 0 0 0
4 22 1 0 0 0 0
4 35 1 0 0 0 0
5 25 2 0 0 0 0
6 32 2 0 0 0 0
7 35 2 0 0 0 0
8 36 2 0 0 0 0
9 30 1 0 0 0 0
9 36 1 0 0 0 0
9 72 1 0 0 0 0
10 35 1 0 0 0 0
10 75 1 0 0 0 0
10 76 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 28 2 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 29 1 0 0 0 0
23 31 1 0 0 0 0
23 55 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 33 2 0 0 0 0
31 34 2 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
33 71 1 0 0 0 0
34 37 1 0 0 0 0
34 73 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
37 74 1 0 0 0 0
38 39 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4E,6Z,8S,10E,12S,13R,14S,16S,17R)-17-hydroxy-13,14-dimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
4.2 InChl
InChI=1S/C29H40N2O8/c1-15-9-8-10-16(2)28(35)31-22-14-20(32)13-21(25(22)34)24(33)17(3)12-23(37-6)27(38-7)19(5)11-18(4)26(15)39-29(30)36/h8-11,13-15,17,19,23-24,26-27,33H,12H2,1-7H3,(H2,30,36)(H,31,35)/b9-8-,16-10+,18-11+/t15-,17-,19-,23-,24+,26?,27+/m0/s1
4.3 InChlKey
FLOOHGSUYPDNIJ-LJKQKJNRSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/C([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1O)C2=O)/C)C)OC(=O)N)\C)C)OC)OC
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
