3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-0.2756 0.0332 0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 -2.6313 -1.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 3.9733 -1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 0.0547 -1.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1325 -1.7966 1.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -1.5099 -0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 0.6674 -0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1233 -0.6413 0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2458 1.1317 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2772 -1.4327 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 1.3553 2.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3018 0.3251 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 -0.3835 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 0.1161 2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 -1.6373 -1.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4621 -0.3609 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5971 2.3990 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 1.8401 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 -0.7609 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -2.8351 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 1.7244 2.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 1.9334 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 0.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -0.0743 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 2.6532 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 0.6457 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 -1.4934 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 1.9973 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 -0.2715 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -2.7204 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2572 -2.8872 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -1.3458 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 2.1924 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 -0.3348 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 1.2282 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 -1.3038 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 0.3335 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 0.3425 3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 -0.6987 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -2.0145 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 0.3319 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -0.6073 -3.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 3.2782 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 2.6698 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 1.6855 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 2.0286 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 2.7777 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 -1.4306 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -0.5311 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7474 0.1543 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0837 -3.4796 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -3.3437 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 -2.7719 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 2.6466 2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 1.8920 3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 0.9277 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3159 -3.5028 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -1.7631 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -2.1793 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 2.5221 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 4.2987 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -2.6446 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9966 -3.5751 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 -3.8095 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -2.9230 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -0.9973 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 57 1 0 0 0 0
3 25 1 0 0 0 0
3 61 1 0 0 0 0
4 29 2 0 0 0 0
5 31 1 0 0 0 0
5 66 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
4.2 InChl
InChI=1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3/t14-,19+,20-,24+,25-/m1/s1
4.3 InChlKey
ZHECNBLIOXZXBL-TUJJLKMMSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCO)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)CCO)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
