3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 83 0 1 0 0 0 0 0999 V2000
-4.5870 2.8286 -0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 3.0201 1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -1.9269 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 3.2279 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -0.8916 0.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 -5.9831 -0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 1.8590 2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 -4.2330 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 -2.4566 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1094 4.1350 2.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 1.7038 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8809 0.7369 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -0.4695 -1.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3077 2.2000 0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5632 2.9380 -0.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0309 -1.3919 0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1341 -1.2242 -2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 2.8923 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 4.3974 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 -2.4828 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 2.1347 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 2.0886 -0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4648 1.8934 -1.5218 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5697 -2.0406 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9386 2.5381 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -3.7855 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 2.2448 2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 1.1821 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 -3.0151 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 -2.2380 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 3.1468 -2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 1.4388 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -4.7882 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 -4.3014 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 0.2082 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 2.9710 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 -3.0507 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0871 -0.9136 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 -2.0745 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -2.5180 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 1.1722 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 1.3126 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 0.3545 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 -0.0785 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 1.3164 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7652 2.4237 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -0.7619 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 -1.6718 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 -0.5472 -3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -2.0217 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 3.5132 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8413 4.9951 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 4.4711 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 4.8629 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 1.1766 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 1.1046 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5175 3.4578 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3650 1.7848 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0325 2.2231 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 -4.1606 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 2.8543 3.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 2.0098 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 1.3333 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 1.4979 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 0.1709 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 1.1097 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6618 -2.6914 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 -2.9499 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7013 -1.3263 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0670 3.9879 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 3.4594 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 2.9539 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 2.1946 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -5.0572 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -1.4644 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9612 0.0573 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -0.7685 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 5.0325 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3106 4.1334 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8889 -2.8636 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 -1.7227 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8486 -3.3453 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 22 1 0 0 0 0
4 36 1 0 0 0 0
5 24 2 0 0 0 0
6 33 2 0 0 0 0
7 36 2 0 0 0 0
8 37 2 0 0 0 0
9 29 1 0 0 0 0
9 37 1 0 0 0 0
9 75 1 0 0 0 0
10 36 1 0 0 0 0
10 78 1 0 0 0 0
10 79 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 2 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 33 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 34 2 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 2 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
34 74 1 0 0 0 0
35 38 1 0 0 0 0
35 76 1 0 0 0 0
37 39 1 0 0 0 0
38 39 2 0 0 0 0
38 77 1 0 0 0 0
39 40 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 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)-13,14,17-trimethoxy-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/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12+/t16-,19-,20-,24-,26?,27+,28+/m0/s1
4.3 InChlKey
PLTGBUPHJAKFMA-AEWVRXHASA-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]1OC)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
