3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
4.3531 0.8671 -1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6887 0.4993 1.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6136 0.7139 1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 -1.6262 0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 -3.1559 -1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 1.0327 -0.2906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9506 2.5450 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 0.2117 1.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4811 2.9146 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 3.2390 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 -1.3328 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8675 3.2772 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 -1.9053 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 1.9702 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 -1.5356 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -0.4584 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 -1.1933 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 0.7540 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 -3.1329 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 1.9307 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -0.4806 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 -2.7595 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 0.7115 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 -3.5688 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7210 0.4821 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 0.6317 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 3.1254 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 2.8682 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 0.5267 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 2.1227 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 3.8114 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 2.5469 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9887 4.2298 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 -1.8203 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 -1.6243 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 3.6504 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 4.0075 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 -0.2603 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 0.7405 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 1.3210 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 -3.7488 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 2.8530 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 0.0343 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -4.5234 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -2.3627 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 -4.0251 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6368 0.5167 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6447 -0.5048 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7746 1.2589 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 40 1 0 0 0 0
2 8 1 0 0 0 0
2 43 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
24 44 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol
4.2 InChl
InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3
4.3 InChlKey
ZABHYVQENRBSDL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC(C(CCCC2)O)O)O
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
7. 相关靶点
8. 相关疾病
