3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
0.9653 -0.4663 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 3.0164 -1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0723 -4.6271 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5431 -1.9588 -1.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3345 2.8124 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2085 2.3429 -1.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -0.1078 -0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 -0.3274 -0.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5015 0.9870 0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2129 -1.2428 0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3515 2.1567 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -1.5570 1.9335 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9097 0.0905 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 0.6468 2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -0.2732 2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 2.4268 -1.4578 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7979 1.1640 -2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 -2.5586 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 -1.1530 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 3.4561 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8736 1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 -2.3647 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 -2.4931 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 -1.2750 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 -0.9726 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 -3.4403 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 -1.9208 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 0.2416 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7687 -3.1524 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 -1.3707 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 0.8049 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7325 1.1553 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4168 2.0627 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9529 2.0561 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -0.0784 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 4.0129 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 1.4127 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 -2.1628 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 0.4660 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -0.7753 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 1.5540 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 0.1862 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 -0.5337 3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 0.2834 2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 3.1549 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8014 0.7730 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 1.4129 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2577 -3.4550 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 -2.5753 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 -1.3328 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4003 -0.6851 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 -2.1355 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 4.3277 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 3.6485 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 3.4109 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2402 1.6400 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1892 1.1320 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4109 2.8148 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 -3.3336 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 -1.8220 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 -2.5693 3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3136 3.2201 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 0.4080 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 1.1009 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 -3.8629 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 -5.1498 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 0.3010 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 1.7275 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8687 1.5690 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8493 3.0097 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0834 2.2883 2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 -0.7138 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 -0.6828 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 0.2160 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 4.5103 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 4.6835 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 3.7747 -2.1446 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 62 1 0 0 0 0
3 26 1 0 0 0 0
3 66 1 0 0 0 0
4 30 2 0 0 0 0
5 33 1 0 0 0 0
5 36 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 37 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 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 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 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 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-methylbutanoate
4.2 InChl
InChI=1S/C29H41NO6/c1-15(2)23(26(34)35-7)30-14-19-17(25(30)33)12-20(31)18-13-29(36-24(18)19)16(3)8-9-21-27(4,5)22(32)10-11-28(21,29)6/h12,15-16,21-23,31-32H,8-11,13-14H2,1-7H3/t16-,21+,22-,23?,28+,29-/m1/s1
4.3 InChlKey
JKWMAZXFGSTHBM-NDVPSALTSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)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(C(C)C)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
