3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
-2.5082 0.8013 1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 -1.9817 1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0745 1.7976 0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 2.1754 2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -1.8177 1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -3.9716 -0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -1.7294 -2.0494 N 0 0 1 0 0 0 0 0 0 0 0 0
3.9544 2.9724 -2.1046 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.4025 -1.1600 -0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9885 2.2253 -1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6361 -0.3495 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -2.3799 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 1.1007 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 -1.4391 -2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -0.5271 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -2.2730 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1389 3.3831 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 2.2204 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 1.1558 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 3.2464 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 0.5932 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 -0.7484 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 -2.7796 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 0.0169 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9894 0.2091 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 2.7392 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 2.2468 -3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 0.1609 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7628 1.3016 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 -0.9598 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 1.1127 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 -0.8766 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -2.1697 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 -3.8127 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 2.7591 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 2.1872 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 1.5409 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 -2.5557 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.1805 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 1.5835 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 -3.5833 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -4.2123 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9349 1.1921 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2938 -1.5754 3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5446 -0.4803 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 1.7771 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 -3.2246 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7424 -2.8320 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 -2.0405 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0187 -0.8149 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 -3.1112 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -1.8928 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 4.0863 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 3.9602 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5514 2.6177 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 1.7477 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 4.1671 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8842 3.5516 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 0.1259 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -1.2065 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 -0.3964 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 -0.0280 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9159 0.0751 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4091 2.0683 -3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 1.2800 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 2.8447 -3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6155 0.1980 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 -1.3796 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 -4.3042 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 3.1987 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 2.1731 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 2.1983 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 1.1082 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 -5.0086 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5983 2.6049 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7622 1.8787 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4009 1.0059 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3443 0.2551 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -0.6607 3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7724 -2.4176 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 -1.4985 3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 -3.4936 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 37 1 0 0 0 0
2 30 1 0 0 0 0
2 38 1 0 0 0 0
3 31 1 0 0 0 0
3 43 1 0 0 0 0
4 29 1 0 0 0 0
4 75 1 0 0 0 0
5 32 1 0 0 0 0
5 44 1 0 0 0 0
6 41 1 0 0 0 0
6 82 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 46 1 0 0 0 0
11 15 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 19 1 0 0 0 0
13 24 2 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 25 2 0 0 0 0
16 23 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 28 2 0 0 0 0
20 26 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 29 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 33 2 0 0 0 0
23 34 1 0 0 0 0
24 30 1 0 0 0 0
24 62 1 0 0 0 0
25 31 1 0 0 0 0
25 63 1 0 0 0 0
26 35 2 0 0 0 0
26 36 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 32 1 0 0 0 0
28 67 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
33 38 1 0 0 0 0
33 68 1 0 0 0 0
34 42 2 0 0 0 0
34 69 1 0 0 0 0
35 39 1 0 0 0 0
35 70 1 0 0 0 0
36 40 2 0 0 0 0
36 71 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 41 2 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
42 74 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
4.2 InChl
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1
4.3 InChlKey
NGZXDRGWBULKFA-VSGBNLITSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 锦熟黄杨 |
European Boxwood |
Buxus sempervirens |
| 锡生藤 |
Common Cissampelos |
Cissampelos pareira |
7. 相关靶点
8. 相关疾病
