3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-0.9973 2.1969 -1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 2.1655 0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 0.4726 4.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 2.1018 -3.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 2.3707 3.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 -0.0661 -5.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -3.2479 0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3843 -3.3596 -0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4338 -1.9552 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -2.1680 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7446 -0.7830 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -1.0045 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 -4.4493 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -4.6534 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 0.0941 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0050 0.1766 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8448 -0.6654 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 -1.0390 -2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 1.1338 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 1.2361 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 0.3895 3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 1.0875 -3.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 1.3421 2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 -0.0006 -3.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 2.0719 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 -0.1843 5.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 3.1791 -4.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 3.5582 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -3.2800 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -3.4213 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -1.7012 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 -2.1208 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 -2.4835 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -1.8489 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 -4.5430 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 -4.3429 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 -5.3871 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -4.7124 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 -4.7043 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -5.5436 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -1.4072 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -1.8910 -3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 1.8194 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 -0.8926 -5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 2.9527 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 1.1814 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 2.0322 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6357 -1.2609 5.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 -0.0212 6.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 0.2312 5.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 3.6690 -3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 2.8222 -4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3650 3.9093 -4.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 3.9836 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 3.3516 4.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 4.2868 4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
4.2 InChl
InChI=1S/C22H28O6/c1-11-7-13-9-15(23)20(26-4)22(28-6)18(13)17-14(8-12(11)2)10-16(25-3)21(27-5)19(17)24/h9-12,23-24H,7-8H2,1-6H3
4.3 InChlKey
YTAKUZMOQQARQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)O)OC)OC)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
