3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
6.4356 2.9929 1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1983 2.9276 -0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0255 -1.3922 1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2155 0.4284 0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -0.1563 -0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5548 -0.4342 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2014 -1.1220 0.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6537 -0.7410 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 -0.4237 1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7319 0.4342 -0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6673 1.3189 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2264 -1.5175 0.2591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1616 1.6404 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 -1.8555 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 0.7411 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 0.7769 0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2412 -2.5504 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 -1.3760 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 -0.5247 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.3750 2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 -0.3364 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 -2.2001 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 1.2822 -0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0115 1.3072 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 1.5996 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9350 -2.9550 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 2.5336 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6092 -2.1398 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 2.4861 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7368 1.6632 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 0.3430 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7316 -0.6745 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9142 -1.9929 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 -0.4579 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 -1.9076 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 -0.1130 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -1.7692 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 1.8291 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 1.8150 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6378 -1.0781 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 2.4484 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 2.0714 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 -2.6021 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -1.1629 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 1.5407 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 0.4084 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 1.5563 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 -3.1797 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 -3.2284 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2745 -2.2245 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -1.8014 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 -1.0952 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 -0.2921 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 -0.3065 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5336 0.9879 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 1.0382 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 -1.2045 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 0.2896 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -0.7035 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 0.5080 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 1.6259 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6341 0.5874 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 0.8494 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 2.5566 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 -3.6732 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 -2.2748 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7789 -3.5378 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 2.3017 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 3.0637 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 3.2481 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8921 -1.5951 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4029 -2.6366 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6029 1.9940 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6121 2.4311 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0359 3.7501 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 0.2126 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5066 -2.8072 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9777 -2.1853 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4076 -2.0116 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4637 -1.2679 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 75 1 0 0 0 0
2 29 2 0 0 0 0
3 34 1 0 0 0 0
3 80 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 24 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 23 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
18 19 1 0 0 0 0
18 50 1 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
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 26 1 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 2 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
NJFOSFIPGRXARF-BRTULJEKSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C
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 |
| 华中五味子 |
Orange Magnoliavine |
Schisandra sphenanthera |
| 内风消 |
Black Magnoliavine |
Schisandra nigra |
| 球蕊五味子 |
Ballander Magnoliavine |
Schisandra sphaerandra |
7. 相关靶点
8. 相关疾病
