3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-4.6859 -0.1879 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -2.8574 -1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 2.5316 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 3.0689 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 1.2436 -1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 2.3685 1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 -0.5057 -2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 -2.0753 -0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -0.7027 0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 0.3920 0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5619 -0.8446 0.0957 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1490 -0.7478 0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7900 0.2141 0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4593 -1.1443 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0629 -2.1411 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 0.7025 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 -1.5158 -0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5273 -2.3327 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 1.6138 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 0.8566 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 0.6226 2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 -1.3767 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 1.3358 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 1.7605 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 -1.5976 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 0.2516 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 -1.2512 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 -1.2005 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9572 -0.5087 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 1.1573 0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7645 1.5678 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 1.5819 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8934 -3.5463 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0960 1.8768 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 1.3906 -3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 -0.9047 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 -3.0080 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -2.1697 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -1.0059 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 1.3931 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 0.9736 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 -0.2742 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 -2.4609 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 -0.9603 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6152 -1.2261 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -2.5587 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 -1.5475 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 -0.3258 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 -1.5273 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 -2.0285 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 1.6366 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 2.5667 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 1.0005 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 1.6964 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 1.1656 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 2.6535 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8333 1.4848 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -3.8352 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 -4.3323 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 -3.2305 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4696 3.6231 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 1.4665 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 1.7420 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8814 2.9496 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 1.6331 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 0.4759 -3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 2.2143 -3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 60 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 61 1 0 0 0 0
5 26 1 0 0 0 0
5 35 1 0 0 0 0
6 23 2 0 0 0 0
7 26 2 0 0 0 0
8 28 2 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 24 2 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
18 33 2 0 0 0 0
19 24 1 0 0 0 0
20 29 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 30 1 0 0 0 0
25 29 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
30 34 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S,4aR,4bR,10R,10aR,10bR,12aS)-6,10-dihydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate
4.2 InChl
InChI=1S/C26H32O9/c1-11-9-13-23(5)15(28)10-14(27)22(3,4)17(23)16(29)19(31)25(13,7)26(21(33)34-8)18(30)12(2)35-20(32)24(11,26)6/h12-13,15,28-29H,1,9-10H2,2-8H3/t12-,13+,15+,23-,24+,25-,26-/m0/s1
4.3 InChlKey
YGLJLBFWQLNDEJ-NSFIZWKGSA-N
4.4 Canonical SMILES
C[C@H]1C(=O)[C@]2([C@]3([C@H](CC(=C)[C@@]2(C(=O)O1)C)[C@]4([C@@H](CC(=O)C(C4=C(C3=O)O)(C)C)O)C)C)C(=O)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
