3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-0.3329 -2.2676 1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 1.9527 1.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 2.4694 -0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 0.1436 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 1.9658 1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 2.6667 -0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8850 0.5276 0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -3.2025 -1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9131 -3.1926 -0.2842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6552 -1.8375 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -0.7943 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 -2.1307 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7355 0.1450 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -3.7821 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 0.2186 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5014 -0.8468 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -4.5494 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -0.7643 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 1.0653 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 1.4023 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -0.7504 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 0.1559 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 1.0705 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 1.5093 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 0.4344 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 1.5220 2.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 2.5153 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4830 0.9595 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 1.4326 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4355 2.5818 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5595 -0.6202 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -3.8959 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 -2.9545 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 -1.4114 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -2.0342 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 -3.7723 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 -3.2251 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 -4.8265 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5115 -4.8387 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 -4.5160 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -5.3342 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3092 -1.4753 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -1.6265 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 1.4152 3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 0.5758 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 2.2827 3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 2.6649 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 1.6006 -2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 3.3619 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 0.8518 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2286 2.0121 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 0.6351 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5909 1.3995 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 0.4385 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 2.1067 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 1.7510 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 3.5130 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4261 2.4899 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 -1.4749 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6233 -0.3676 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 -0.8610 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-one
4.2 InChl
InChI=1S/C24H30O7/c1-12-9-14-10-16(26-3)21(28-5)23(30-7)18(14)19-15(20(25)13(12)2)11-17(27-4)22(29-6)24(19)31-8/h10-13H,9H2,1-8H3/t12-,13-/m1/s1
4.3 InChlKey
MXMZPEXVCSNTFK-CHWSQXEVSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)C1C)OC)OC)OC)OC)OC)OC
4.5 lsomeric SMILES
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)[C@@H]1C)OC)OC)OC)OC)OC)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 |
| 长梗南五味子 |
Longpeduncle Kadsura |
Kadsura peltigera [Syn. Kadsura longipedunculata ] |
7. 相关靶点
8. 相关疾病
