3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.7279 2.0245 0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -2.1512 1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7926 2.8588 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 2.5060 -0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 -1.7994 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 0.2130 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2804 -0.7908 0.7502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9961 1.6542 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 0.0948 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8871 -0.1998 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 -1.3150 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 -2.1424 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2474 -2.3942 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 1.0984 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 1.8074 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 2.6985 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 -1.0640 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 1.6649 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 -3.7761 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6313 -0.5687 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 0.7537 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 -1.4294 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 1.2233 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 -0.9615 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 0.3630 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 2.7739 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 -3.1419 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 -0.0591 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -0.9612 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 0.3748 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 0.7789 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -1.4016 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 -1.4628 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 -2.9789 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 1.5697 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 1.1708 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 2.8337 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 2.4454 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7705 3.6927 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 2.8100 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 -4.0881 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 -4.5166 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0830 -3.7984 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 -2.4524 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1456 0.7238 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 2.3268 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 3.8574 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 2.3919 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 -3.6654 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 -3.6666 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4832 -3.1836 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 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 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,12bR)-8,10-dimethoxy-2,5,5-trimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
4.2 InChl
InChI=1S/C22H24O5/c1-11-6-7-15-13(8-11)18-19(23)14-9-12(25-4)10-16(26-5)17(14)20(24)21(18)27-22(15,2)3/h8-10,13,15H,6-7H2,1-5H3/t13-,15+/m1/s1
4.3 InChlKey
UXJQIMIAQWIAOG-HIFRSBDPSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C(=O)C4=C(C3=O)C(=CC(=C4)OC)OC)(C)C
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
