3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-2.2721 -2.7795 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -2.5751 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3292 2.1055 1.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 -1.0330 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 0.9036 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 -0.8194 -1.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2044 -0.3256 -0.8147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6101 -1.5561 -0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6131 0.9802 -0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3905 0.5842 -1.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7994 -1.5115 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 -1.4040 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 1.0628 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3599 2.1886 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 0.7044 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 -0.2225 1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6901 2.2904 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 -2.9809 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 -0.3072 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 1.8354 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.1546 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 -2.8826 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 1.9655 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 3.3358 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 0.9512 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -0.3557 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -0.3204 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4482 1.0466 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0048 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -1.5687 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -2.5321 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 2.1067 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 3.1000 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7268 -0.1570 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 1.4758 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -3.3338 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -2.0788 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 -3.7600 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 -1.1895 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 2.6456 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -2.0972 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -3.0500 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 -3.8086 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 2.8389 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 3.3537 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 4.1850 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1661 -0.1735 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 -1.0075 0.9073 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 22 1 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 25 1 0 0 0 0
5 26 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 27 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 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 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 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 34 1 0 0 0 0
17 24 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-8-methyl-6-prop-2-enyltricyclo[4.2.0.02,8]oct-3-en-5-one
4.2 InChl
InChI=1S/C21H22O5/c1-5-8-20-15(22)10-16(23-3)21(24-4)18(20)19(21,2)17(20)12-6-7-13-14(9-12)26-11-25-13/h5-7,9-10,17-18H,1,8,11H2,2-4H3/t17-,18?,19+,20-,21+/m0/s1
4.3 InChlKey
LYOBQEYDVDTMSQ-ZQEFZMAUSA-N
4.4 Canonical SMILES
CC12C(C3(C1C2(C(=CC3=O)OC)OC)CC=C)C4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C[C@@]12[C@@H]([C@]3(C1[C@@]2(C(=CC3=O)OC)OC)CC=C)C4=CC5=C(C=C4)OCO5
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
