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
-2.5221 0.9801 -1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -1.0300 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1766 3.1101 2.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0663 -2.9072 2.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 3.2553 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 -3.1895 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 -2.1624 -1.2895 N 0 0 2 0 0 0 0 0 0 0 0 0
5.2297 2.1021 -1.3644 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.9848 -1.5178 -0.9759 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9244 1.4812 -1.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2507 -0.2646 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 0.2925 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 -2.6263 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8855 2.6532 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2725 -1.4578 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1834 1.5563 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3260 -0.2830 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2382 0.3776 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 -2.4745 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 2.4866 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 0.9183 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4205 -0.8969 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 -2.1356 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 2.1338 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 -3.2182 -2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1491 3.0825 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6017 0.8478 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 -0.6936 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 2.0584 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 -1.9798 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8550 2.0121 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 -1.8661 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 -1.8307 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 1.9109 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 -2.1559 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 2.0592 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 1.4416 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 -1.4687 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 1.5579 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6357 -1.4901 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 1.7110 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -1.8203 -1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 3.2702 3.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 -3.8297 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -1.1832 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 1.0775 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 -3.3790 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9066 -3.1211 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 3.4421 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8371 3.1288 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3050 -1.8253 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2747 -1.0834 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1994 1.9981 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1894 1.1660 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -3.5006 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -2.5296 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 3.4831 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1151 2.6198 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 -4.1156 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 -2.8608 -3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1916 -3.5160 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 4.0038 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 2.6611 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 3.3564 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4340 0.8297 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 -0.6232 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -1.8193 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 1.9742 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -2.4151 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 2.2534 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 1.3295 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 -1.1959 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 1.6228 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 -1.8067 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 3.9286 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -3.7861 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4216 3.3257 3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 2.4429 4.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8449 4.2045 3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 -3.3372 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7653 -4.2548 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1285 -4.6413 2.7153 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 22 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 32 1 0 0 0 0
4 44 1 0 0 0 0
5 29 1 0 0 0 0
5 75 1 0 0 0 0
6 30 1 0 0 0 0
6 76 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 46 1 0 0 0 0
11 17 1 0 0 0 0
11 21 2 0 0 0 0
12 18 1 0 0 0 0
12 22 2 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 27 2 0 0 0 0
18 28 2 0 0 0 0
19 23 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 24 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 30 1 0 0 0 0
23 33 2 0 0 0 0
23 35 1 0 0 0 0
24 34 2 0 0 0 0
24 36 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 31 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 31 2 0 0 0 0
30 32 2 0 0 0 0
33 40 1 0 0 0 0
33 67 1 0 0 0 0
34 39 1 0 0 0 0
34 68 1 0 0 0 0
35 42 2 0 0 0 0
35 69 1 0 0 0 0
36 41 2 0 0 0 0
36 70 1 0 0 0 0
37 39 2 0 0 0 0
37 41 1 0 0 0 0
38 40 2 0 0 0 0
38 42 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11R,26R)-5,20-dimethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-diol
4.2 InChl
InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1
4.3 InChlKey
XIOGHHPVBVXQIV-VSGBNLITSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)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 |
| 粗壮咖啡 |
Robust Coffee |
Coffea robusta |
| 轮环藤 |
Racemose Cyclea |
Cyclea racemosa |
| 蛙式独活 |
Wallich Cowparsnip |
Heracleum wallichii |
| 锡生藤 |
Common Cissampelos |
Cissampelos pareira |
| 小果咖啡 |
Arabian Coffeetree Equivalent plant: Coffea liberi |
Coffea arabica |
| 银不换 |
Barbate Cyclea |
Cyclea barbata |
7. 相关靶点
8. 相关疾病
