3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-1.2534 -1.0090 -1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 1.3526 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 -1.2881 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 0.1096 -1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -1.5527 2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6252 -1.3252 -1.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2798 -1.5706 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 -4.4281 -1.5061 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 1.6525 -0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3925 2.1768 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2522 0.2818 0.5011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1934 -0.8090 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5897 1.0137 -0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2436 -0.3226 0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8928 2.7872 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 3.4219 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 2.6800 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 0.3865 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 3.9432 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6255 -0.1371 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 -2.1832 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 4.1856 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 3.8192 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6906 -0.3228 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 0.8288 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -1.8177 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 -0.7190 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 1.2519 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -2.7968 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2412 -0.9570 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0727 -0.9189 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4088 0.8260 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 2.0769 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1316 -1.3072 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 -3.0118 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -3.5237 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6526 1.2250 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 2.4760 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0579 -3.9342 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7284 2.0500 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -4.6103 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 1.4652 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 0.8891 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 -0.1906 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 3.1545 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 2.4419 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 1.8718 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 3.3401 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 3.2592 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 0.5626 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 -0.5409 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 1.2099 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 3.7359 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 4.8581 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -0.2789 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 -2.9461 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 -2.1638 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 -2.5380 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 5.0525 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0635 -0.1859 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 3.0792 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 4.7795 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 3.9329 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -0.1810 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1057 -0.0601 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6524 -1.7842 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1964 -0.8252 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3710 0.1822 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 2.4322 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 -2.4652 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 -3.4169 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5621 0.8930 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 3.1182 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0521 -4.1170 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6967 2.3606 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 -5.3397 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 60 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 34 2 0 0 0 0
8 36 1 0 0 0 0
8 41 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 42 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 2 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
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 27 1 0 0 0 0
24 64 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 35 1 0 0 0 0
29 36 2 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 1 0 0 0 0
31 67 1 0 0 0 0
32 37 1 0 0 0 0
32 68 1 0 0 0 0
33 38 2 0 0 0 0
33 69 1 0 0 0 0
35 39 2 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 40 2 0 0 0 0
37 72 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
39 41 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-30(37)24-13-9-17-34-19-24)27(32(21,25)3)40-29(36)23-11-6-5-7-12-23/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
4.3 InChlKey
PFWQIGHLLAXZMX-IWSWVWQKSA-N
4.4 Canonical SMILES
CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)C
4.5 lsomeric SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)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
