3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
5.4014 2.7608 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 2.8324 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1666 1.9659 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 0.0631 0.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5039 0.3996 0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5140 1.3494 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -0.9814 -0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4610 -0.4020 -0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1718 -1.6858 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2339 0.1934 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8270 -0.6064 0.4851 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1601 0.8469 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -1.9465 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7640 -1.1632 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -0.0361 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7055 0.4595 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1369 -1.4297 0.6116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6704 -2.3397 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 1.0407 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0648 1.5199 0.2601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1171 -2.3430 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 -2.8159 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 0.5899 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4410 -0.6514 0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9158 -0.4977 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5077 1.1545 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6723 -1.5710 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 0.2788 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9931 -0.8641 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0090 -0.3589 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1365 0.9195 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 1.3854 -2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 1.9329 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 2.2864 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 1.4583 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 -0.4236 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 -1.1907 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 1.1805 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -0.5164 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 1.7885 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 0.1028 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -2.6103 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9132 -2.5784 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4676 -1.8629 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 -0.4871 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -0.6947 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 0.9252 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 -2.0759 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -3.3527 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -1.7571 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 1.7653 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1906 0.1002 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 1.7346 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -1.9943 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -3.3609 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 -2.4791 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -3.2558 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 -3.6475 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 0.2665 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 1.1595 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 1.3237 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5679 -0.0310 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8144 0.0494 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7274 -1.2664 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 -1.0076 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3570 1.8088 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 1.7684 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 0.4299 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6691 3.3837 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 -2.4299 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -1.9903 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 1.1747 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 -0.2353 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 0.6560 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8086 -1.5913 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1896 -0.0994 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9214 -1.1262 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0995 1.9555 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 2.0257 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 0.5436 -3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 3.5066 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 69 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
CYHOTEDWAOHQLA-DZQGXPSPSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)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]5[C@]3(C4)CC[C@@H](C5(C)C)O)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 |
| 北五味 |
fruit of Chinese Nmagnoliavine |
Fructus Schiandrae |
| 华中五味子 |
Orange Magnoliavine |
Schisandra sphenanthera |
| 翼梗五味子 |
Henry Magnoliavine |
Schisandra henryi |
7. 相关靶点
8. 相关疾病
