3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 97 0 1 0 0 0 0 0999 V2000
-0.2456 -1.7129 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 -0.8619 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 1.7497 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 1.0588 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 -4.5679 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 -4.1999 -3.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 -0.1596 2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 0.2250 -1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2805 2.7728 0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 4.1257 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -0.2221 1.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6815 0.9486 -0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2941 -1.0286 0.8847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3938 1.8918 -0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9296 -0.0787 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8689 0.9822 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7813 -1.2726 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 1.8286 -0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3187 -2.5598 -0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7013 -1.9667 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 0.3330 2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 2.8005 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 -2.0258 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 2.8803 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 2.6744 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 3.1309 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 -2.7629 -2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1454 -3.9911 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 3.3786 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -3.8966 -2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 -0.8031 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 1.2487 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 1.6531 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 -1.6505 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 2.1304 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4266 0.7496 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4749 -1.3100 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 -2.7882 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 1.8252 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2464 3.2819 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3996 0.8259 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5603 -0.1744 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5750 -2.1073 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 -3.5854 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6347 2.6689 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5066 -0.0219 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6672 -1.0223 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4081 -3.2450 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4524 3.7963 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6404 -0.9460 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 0.4137 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 0.4435 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 0.4804 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 -0.8451 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7371 -2.0454 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 2.4895 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 -1.2449 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 -2.7421 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 1.0209 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 -0.4727 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 0.8434 2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -2.7153 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -1.5071 2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -2.6519 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 2.3893 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 3.4937 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 3.5868 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 2.1064 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 3.5498 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 3.7781 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 -1.8798 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 -3.0817 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 -4.5911 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 -4.0850 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 3.9144 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 4.1017 -2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 2.5927 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 -0.4244 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -3.0844 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6673 0.9346 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 3.5953 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3085 1.5385 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8230 -0.2481 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5618 -1.8416 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -4.4727 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5958 2.4507 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2641 0.0369 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7727 -1.7404 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2645 -3.8659 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2703 4.4864 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5024 -1.6060 0.3225 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 40 1 0 0 0 0
10 49 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 51 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 52 1 0 0 0 0
16 53 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 25 1 0 0 0 0
18 56 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 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 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 37 2 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 2 0 0 0 0
36 41 2 0 0 0 0
36 42 1 0 0 0 0
37 43 1 0 0 0 0
37 78 1 0 0 0 0
38 44 2 0 0 0 0
38 79 1 0 0 0 0
39 45 2 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
41 46 1 0 0 0 0
41 82 1 0 0 0 0
42 47 2 0 0 0 0
42 83 1 0 0 0 0
43 48 2 0 0 0 0
43 84 1 0 0 0 0
44 48 1 0 0 0 0
44 85 1 0 0 0 0
45 49 1 0 0 0 0
45 86 1 0 0 0 0
46 50 2 0 0 0 0
46 87 1 0 0 0 0
47 50 1 0 0 0 0
47 88 1 0 0 0 0
48 89 1 0 0 0 0
49 90 1 0 0 0 0
50 91 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)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C40H41NO9/c1-25-17-18-29(47-34(43)26-12-7-5-8-13-26)31-37(2)19-20-40(22-30(42)46-24-40)50-39(37,4)33(49-35(44)27-14-9-6-10-15-27)32(38(25,31)3)48-36(45)28-16-11-21-41-23-28/h5-17,21,23,29,31-33H,18-20,22,24H2,1-4H3/t29-,31-,32+,33+,37-,38+,39+,40+/m1/s1
4.3 InChlKey
GREIZWACRDERNJ-RXCLYVCLSA-N
4.4 Canonical SMILES
CC1=CCC(C2C1(C(C(C3(C2(CCC4(O3)CC(=O)OC4)C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)C)OC(=O)C7=CC=CC=C7
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)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)C)OC(=O)C7=CC=CC=C7
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
