3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-2.1989 -0.1168 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 2.6357 -1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 -2.5602 0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 3.6063 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 -0.5086 1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 -1.8405 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 -3.7383 -1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 0.9929 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3046 -0.3025 -0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1818 1.1539 -0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8542 -0.5032 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -0.1153 0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4474 -1.5399 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 2.2463 0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0027 -1.4116 -0.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6131 0.8170 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0105 2.0543 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 2.4630 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 0.9055 2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 -0.0253 -0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1987 -0.9833 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -1.5800 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 2.4500 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 1.3644 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1170 -0.9094 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 1.8930 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 3.2565 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -3.6566 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4427 -4.7776 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 -1.2697 2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 1.2329 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -0.1865 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -2.4331 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 -1.7598 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 3.1012 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -1.3973 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 0.7276 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6343 0.9882 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5745 2.9300 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 2.0037 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 2.5427 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 3.3441 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 0.9138 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 1.7725 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 0.0189 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -0.3653 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 -1.8659 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 -1.2694 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 -0.2201 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -2.5646 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 -1.3201 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 -1.6879 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -0.9862 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 3.4533 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 1.3528 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 4.0735 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -4.4849 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -5.6549 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 -5.0391 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 -1.1958 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 -2.3142 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1694 -0.8523 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 53 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 25 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-6-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
4.2 InChl
InChI=1S/C23H32O7/c1-12(24)30-16-11-23(27)21(2,3)8-6-17(25)22(23,4)14-10-15-13(7-9-29-15)18(19(14)16)20(26)28-5/h7,9,14,16-19,25,27H,6,8,10-11H2,1-5H3/t14-,16-,17-,18+,19-,22-,23+/m0/s1
4.3 InChlKey
UQNOSWRXLARWGA-PYMXQXNBSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(C(CCC(C2(C3C1C(C4=C(C3)OC=C4)C(=O)OC)C)O)(C)C)O
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@]2([C@]([C@H](CCC2(C)C)O)([C@@H]3[C@@H]1[C@@H](C4=C(C3)OC=C4)C(=O)OC)C)O
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
