3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
3.6763 0.7656 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -0.3520 1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2296 -2.7920 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 2.5133 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 2.4615 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6910 -1.7925 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -0.7462 0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2616 0.6144 -0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6932 -1.4264 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9107 -0.4991 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5211 1.4437 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 -1.5930 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 1.3153 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 -0.9105 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 0.4848 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 -1.1139 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 1.1088 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 -1.6757 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5517 -1.0477 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 0.3401 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 0.8112 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 3.1777 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9226 -1.0874 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 -0.6240 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 0.4721 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -2.3486 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 -1.7132 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 2.3934 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 1.6979 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9922 -0.4499 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 -2.0463 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 -1.3254 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -2.7598 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5595 0.8796 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6556 0.6477 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 1.6906 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7807 1.0221 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 4.2467 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 2.9784 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 2.9096 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7233 -1.8343 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 -0.4243 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 -0.5593 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,10aR)-3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
4.2 InChl
InChI=1S/C17H20O6/c1-17(22-4)7-11-12(8-23-17)16(19)14-10(15(11)18)5-9(20-2)6-13(14)21-3/h5-6,11-12H,7-8H2,1-4H3/t11-,12-,17+/m0/s1
4.3 InChlKey
XWDPPCCHTXTSRZ-NVGCLXPQSA-N
4.4 Canonical SMILES
CC1(CC2C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)OC
4.5 lsomeric SMILES
C[C@@]1(C[C@H]2[C@H](CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)OC
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
