3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-2.9718 1.4828 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4512 1.5650 -0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -2.2664 -2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -0.3815 1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 0.5300 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9740 1.1240 0.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4650 -0.1880 0.8316 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4684 0.8959 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9634 -0.9500 -0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1839 0.3714 -0.7638 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2204 2.0974 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3897 0.6814 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -1.2953 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -2.1813 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 0.4128 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 -0.3260 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -3.2000 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 0.7116 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9507 -0.0064 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1349 0.8700 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 2.8766 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3391 0.0312 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 0.9079 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 -4.4279 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 0.4884 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0403 -0.8341 2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2123 1.0106 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -0.5041 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 0.7384 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 2.8818 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 2.6238 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 1.6207 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 -2.5814 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -2.0181 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -0.4590 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -2.9378 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 1.1071 3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -0.3395 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 0.8002 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -0.2826 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 1.1993 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 3.3107 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 2.9164 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 3.4989 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 1.2747 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8580 -5.1274 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 -4.7557 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -1.1370 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -1.7213 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 -0.0286 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2742 0.9753 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 2.0571 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 0.3616 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 35 1 0 0 0 0
17 24 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-2,3-dimethoxy-8-methyl-6-prop-2-enyltricyclo[4.2.0.02,8]oct-3-en-5-one
4.2 InChl
InChI=1S/C22H26O5/c1-7-10-21-16(23)12-17(26-5)22(27-6)19(21)20(22,2)18(21)13-8-9-14(24-3)15(11-13)25-4/h7-9,11-12,18-19H,1,10H2,2-6H3/t18-,19-,20-,21+,22-/m1/s1
4.3 InChlKey
FTWXMNGOSVPJRM-CSEOROSGSA-N
4.4 Canonical SMILES
C[C@@]12[C@H]([C@]3([C@@H]1[C@@]2(C(=CC3=O)OC)OC)CC=C)C4=CC(=C(C=C4)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
7. 相关靶点
8. 相关疾病
