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
1.2796 -1.5815 -0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5217 -0.4396 0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 2.0548 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 0.8960 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 -4.4914 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 -4.3165 -2.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 0.5565 2.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 0.4674 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 2.6277 0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1565 -0.2986 1.1937 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 -0.0526 1.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3567 0.9793 -0.1485 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1210 -0.7633 1.0948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8622 2.0038 -0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2731 0.2690 1.0078 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1896 1.1903 -0.2129 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3358 -1.2045 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 1.7480 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2917 -2.5507 -0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1414 -2.0387 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 0.6432 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7291 2.7520 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 -1.6006 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 3.1273 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7658 2.4362 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 2.9292 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 -2.9064 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -3.8996 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 3.3462 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6442 -3.9597 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3862 -0.1936 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 1.5578 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 1.4658 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6360 -0.9948 1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5716 2.5622 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 0.4757 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -0.5736 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 0.5680 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1814 -1.4855 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1595 -1.3055 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 0.3407 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 0.8995 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 0.5807 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -0.8406 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -1.8787 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 2.5031 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8535 -2.8732 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 -1.4324 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 1.2661 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 -0.0911 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 1.2597 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 -2.2465 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -0.9615 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -2.2631 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 3.8711 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 3.6839 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 2.7645 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 1.7448 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 3.2748 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 3.4674 -3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 -2.0532 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2788 -3.3506 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 -3.8495 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -4.5759 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 4.0013 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 3.9596 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 2.5588 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 -0.6261 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 -0.8938 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3849 -2.0520 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 3.4822 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4841 2.1592 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7632 2.7623 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 -0.6970 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1483 1.3621 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2328 -2.3100 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9989 -1.9891 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 38 1 0 0 0 0
10 40 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
27 62 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
29 66 1 0 0 0 0
29 67 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
37 39 2 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C30H37NO9/c1-17-9-10-21(39-26(35)20-8-7-13-31-15-20)23-27(4)11-12-30(14-22(34)36-16-30)40-29(27,6)25(38-19(3)33)24(28(17,23)5)37-18(2)32/h7-9,13,15,21,23-25H,10-12,14,16H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+/m1/s1
4.3 InChlKey
NVJGRPGPCIYGRC-LZUUMNQWSA-N
4.4 Canonical SMILES
CC1=CCC(C2C1(C(C(C3(C2(CCC4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C5=CN=CC=C5
4.5 lsomeric SMILES
CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C5=CN=CC=C5
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
