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
-1.3022 -1.0656 -1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 1.3631 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -1.2892 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 0.1397 -1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 -1.5660 2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5953 -1.3304 -1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2557 -1.5994 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5350 2.4763 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 1.6765 -0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3834 2.1916 0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2417 0.2987 0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1878 -0.7889 0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5902 1.0312 -0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2533 -0.3075 0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8789 2.8112 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 3.4472 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 2.6786 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 0.3929 2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 3.9771 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 -0.1243 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -2.1531 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 4.2194 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 3.8448 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 -0.3228 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 0.8466 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -1.8322 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 -0.7242 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.2603 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -2.8268 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 -0.9538 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 -0.9367 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 0.8528 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1080 -1.3253 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 2.0642 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1715 -3.0458 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -3.5427 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 1.2562 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 -3.9803 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -4.4774 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 -4.6961 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 2.0604 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 1.4944 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 0.9078 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -0.1721 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 2.4694 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 3.1673 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 3.3476 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 3.2442 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 1.8638 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 0.5692 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 1.2105 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -0.5379 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 3.7808 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 4.8884 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 -0.2536 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 -2.1174 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 -2.9270 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 -2.5098 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 5.0934 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 -0.2621 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 3.1104 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 4.8104 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 3.9475 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 -0.1907 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0811 -0.0518 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 -1.7744 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1858 -0.8514 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3866 0.2206 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 2.4271 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -2.4928 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -3.4015 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5710 0.9503 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0153 -4.1497 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 -5.0369 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 -5.4239 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5856 2.4019 1.2608 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 33 1 0 0 0 0
7 33 2 0 0 0 0
8 34 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 1 0 0 0 0
28 34 2 0 0 0 0
29 35 2 0 0 0 0
29 36 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
32 37 2 0 0 0 0
32 68 1 0 0 0 0
34 69 1 0 0 0 0
35 38 1 0 0 0 0
35 70 1 0 0 0 0
36 39 2 0 0 0 0
36 71 1 0 0 0 0
37 41 1 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 40 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)-2-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-1-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(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/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
QSKVSBUCFQUTSW-IWSWVWQKSA-N
4.4 Canonical SMILES
CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=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=CC=CC=C4)OC(=O)C5=CN=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
