3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
0.2240 -2.2027 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 0.5630 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 -1.8689 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 1.5539 -0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -4.5514 -1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 -6.0527 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 -1.3269 -0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 3.6336 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9967 2.1592 0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -0.2375 1.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4649 0.7537 -0.0572 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2818 -1.3740 1.2461 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0350 1.3029 -0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7131 -0.7826 1.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0094 0.0952 0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1770 -0.9741 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 1.9388 -0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9991 -2.8368 -0.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1911 -1.8692 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 0.5301 2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 2.0455 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 -2.2516 2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 2.3681 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2064 2.6264 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 2.6302 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -4.1163 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 -3.4152 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 2.1731 -2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -5.0265 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -0.2528 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 2.5009 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6612 0.3417 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0973 1.9765 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -0.3119 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8057 1.5640 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0518 2.4522 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4473 1.0090 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0570 0.2685 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3564 1.9604 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 0.5173 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0942 1.4941 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7064 0.9928 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 0.1231 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 -0.2150 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -0.5082 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 -0.2844 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 -1.5968 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 2.6651 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 -2.4147 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -1.2321 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 0.8593 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -0.0998 3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 1.4039 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -2.6050 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -1.7041 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7960 -3.1536 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 1.9576 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 2.8172 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 3.2034 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 3.6602 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 2.1392 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 3.1530 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -3.9645 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -4.5821 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -2.7055 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 -3.7438 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 -2.1772 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3120 2.6243 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 2.8161 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 1.1979 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -1.2729 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 2.1418 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 3.2038 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 0.6285 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9684 -0.2227 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0996 2.3302 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0253 -0.2344 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0394 1.9889 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7222 0.6100 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
3 67 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 35 1 0 0 0 0
9 41 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
18 27 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 25 2 0 0 0 0
21 28 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 38 2 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
36 39 1 0 0 0 0
36 73 1 0 0 0 0
37 40 2 0 0 0 0
37 74 1 0 0 0 0
38 41 1 0 0 0 0
38 75 1 0 0 0 0
39 42 2 0 0 0 0
39 76 1 0 0 0 0
40 42 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4aR,5S,6R,6aR,10R,10aS,10bR)-10-benzoyloxy-5-hydroxy-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/C33H37NO8/c1-20-12-13-23(40-28(37)21-9-6-5-7-10-21)25-30(2)14-15-33(17-24(35)39-19-33)42-32(30,4)26(36)27(31(20,25)3)41-29(38)22-11-8-16-34-18-22/h5-12,16,18,23,25-27,36H,13-15,17,19H2,1-4H3/t23-,25-,26+,27+,30-,31+,32+,33-/m1/s1
4.3 InChlKey
LHDUPMAARYESGH-JIYIMHFPSA-N
4.4 Canonical SMILES
CC1=CCC(C2C1(C(C(C3(C2(CCC4(O3)CC(=O)OC4)C)C)O)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6
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)O)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6
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
