3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
1.5972 -0.4697 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 3.1673 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -3.8824 -2.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 -0.9061 -2.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 3.7408 -0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 3.1682 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 0.5093 -0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 -0.4328 -0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1784 0.6010 1.1228 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7705 -1.3529 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2042 1.7851 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 -2.0653 1.5882 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8952 0.3720 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -0.1276 2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 -1.0574 2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 2.4574 -0.4464 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9517 1.4599 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -2.3909 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -1.3515 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 2.8573 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6828 1.3701 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 -2.9105 1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 -2.1219 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -1.0115 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 -0.5503 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -2.7993 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 -1.2294 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 0.6000 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0405 -2.3469 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -0.5531 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 1.4561 -0.4481 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0697 1.3960 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 2.8714 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9190 0.2059 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3100 0.2945 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 -0.9806 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 5.0994 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 -0.8034 1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 -2.0785 2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -1.9899 2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 1.1089 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 -2.7541 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 0.8484 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -0.2964 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 0.5896 3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 -0.6964 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -1.5957 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 -0.4499 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7645 3.2015 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 1.0161 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 1.9888 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -3.4225 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -2.2154 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -1.8163 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -0.8298 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 -2.1668 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 3.7798 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 3.1173 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2976 2.5177 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 0.8267 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0456 0.7593 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3287 2.2571 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -2.2990 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 -3.3973 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 -3.7061 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6526 3.6173 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 0.4643 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 1.5406 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 -2.8469 -3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 -4.2156 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 1.1755 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 1.4404 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6365 2.2954 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7954 1.2125 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 -1.0637 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0168 5.6827 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 5.1644 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 5.5058 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1763 -0.7347 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -3.0024 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0951 -2.8449 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 66 1 0 0 0 0
3 26 1 0 0 0 0
3 70 1 0 0 0 0
4 30 2 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 33 2 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 74 1 0 0 0 0
36 39 2 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 40 2 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-phenylpropanoate
4.2 InChl
InChI=1S/C33H41NO6/c1-19-11-12-26-31(2,3)27(36)13-14-32(26,4)33(19)17-22-25(35)16-21-23(28(22)40-33)18-34(29(21)37)24(30(38)39-5)15-20-9-7-6-8-10-20/h6-10,16,19,24,26-27,35-36H,11-15,17-18H2,1-5H3/t19-,24?,26+,27-,32+,33-/m1/s1
4.3 InChlKey
ZWJSTYLVFXSIFD-HRCJXWJQSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(CC6=CC=CC=C6)C(=O)OC)O)C)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)C(CC6=CC=CC=C6)C(=O)OC)O)(CC[C@H](C2(C)C)O)C
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
