3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.3103 2.5610 -1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 1.9770 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 -2.2833 1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 -1.8662 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5481 0.4663 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 0.8666 -1.3702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0322 -0.2427 -0.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8851 1.2810 -0.7686 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8613 -0.1776 0.8611 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5104 1.1708 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 0.2626 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9676 -1.2201 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 0.4097 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 -0.0557 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -0.9015 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1640 -1.9051 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 -1.0554 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9553 1.1144 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 3.0171 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 -0.8840 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 1.2859 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3049 -1.6645 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 0.2868 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1738 -1.1029 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 -3.0312 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 1.6908 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 1.7536 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 -1.2247 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 -0.2655 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 0.4806 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 -0.4988 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 1.1902 -3.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 0.1952 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 -1.8343 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -2.9323 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 -1.9439 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 1.9040 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 3.6669 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0622 2.2371 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0328 3.6447 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 2.2197 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2861 -2.0148 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 -0.9862 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2365 -0.7516 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9523 -3.7054 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -2.7976 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -3.5667 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4834 1.7854 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7043 2.5545 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 1.6637 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 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 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
11 15 2 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 22 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,6R,7R)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
4.2 InChl
InChI=1S/C21H24O5/c1-6-7-14-11-21(26-5)12(2)17(18(19(14)22)20(21)23)13-8-9-15(24-3)16(10-13)25-4/h6,8-12,17-18H,1,7H2,2-5H3/t12-,17+,18-,21+/m1/s1
4.3 InChlKey
HZOCXUMZNWMUHM-KKTCNXALSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC(=C(C=C3)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
