3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-5.1373 -1.2565 -1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -2.2483 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 2.2851 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2168 0.3235 -0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 -1.2527 1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.5070 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 -3.2941 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 -3.0084 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -3.0511 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 -1.5825 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 -2.9972 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8596 -0.7284 -1.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0590 0.7637 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 0.7600 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -1.6206 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 -0.5299 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 1.5644 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 1.6228 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 -1.2717 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 1.0531 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5577 1.0415 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 0.0421 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 2.8822 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 2.8275 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 3.4922 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 -2.4812 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 3.0168 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 0.1406 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 -4.3470 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 -2.7166 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 -3.6745 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -3.2863 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -2.1404 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -3.8785 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1312 -3.7336 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 -3.2642 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 -0.8261 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 0.8163 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5382 1.2702 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 -0.7293 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 0.0886 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 3.2952 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 4.4691 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 -0.9233 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 4.3633 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1764 -3.2976 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 -2.7734 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0985 -1.5886 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 4.0775 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 2.8914 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 2.7214 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4057 0.4315 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 0.7721 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -0.9093 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 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 15 2 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 2 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8-dihydroxy-15,16,17-trimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
4.2 InChl
InChI=1S/C22H26O6/c1-26-20-14-6-4-5-7-18(24)19(25)11-13-8-9-17(23)15(10-13)16(12-14)21(27-2)22(20)28-3/h8-10,12,19,23,25H,4-7,11H2,1-3H3
4.3 InChlKey
IFQDEGDKLBEYHN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C=C1CCCCC(=O)C(CC3=CC2=C(C=C3)O)O)OC)OC
4.5 lsomeric SMILES
-
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 |
| 杨梅根 |
Myrica rubra Sieb. Et Zucc |
- |
7. 相关靶点
8. 相关疾病
