3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-0.4913 -1.8395 -0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 0.0126 0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 -2.3700 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 0.7037 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4746 -2.0544 -2.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 -1.7201 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 -1.0758 2.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 1.3053 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3744 -0.7647 -1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 0.5665 0.8494 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 0.0086 1.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3941 1.0961 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1752 1.3069 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1918 -1.3487 0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8450 -0.0909 -0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3389 -1.1412 0.8676 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1194 2.4603 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -0.1863 0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5245 2.2681 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 0.4511 2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 2.0085 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 3.3119 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 -2.4644 1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 3.1507 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 0.1370 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 2.2520 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -0.4858 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 -0.8666 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 0.1255 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 -1.8622 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2345 0.0616 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4575 -0.6571 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7383 1.1830 3.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1748 -0.9251 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 -1.4419 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 0.3250 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7742 -1.2238 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0855 -0.2162 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 0.7281 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 -0.4270 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 -0.8774 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 3.0062 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 2.4530 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7747 -1.2221 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 0.3765 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 1.4854 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -0.1979 3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 1.3804 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 2.9471 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 2.2698 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 3.0478 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 4.3671 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 -3.4257 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -2.2426 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -2.6438 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 3.8101 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 -0.2859 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 1.1895 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 -1.2540 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 1.3173 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 3.0633 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 2.3833 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 -2.9450 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -1.9774 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7784 -2.6124 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3322 1.8208 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4076 0.7087 3.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 1.7746 3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5513 1.3876 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 -2.2272 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 0.9818 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5516 -1.8233 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1169 -0.0058 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 59 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 63 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 31 1 0 0 0 0
8 69 1 0 0 0 0
9 34 2 0 0 0 0
10 36 1 0 0 0 0
10 38 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 25 1 0 0 0 0
18 44 1 0 0 0 0
19 24 2 0 0 0 0
19 26 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 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
29 33 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
35 37 2 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C28H35NO9/c1-15-8-6-10-19-26(15,3)23(38-24(33)17-9-7-11-29-13-17)22(32)28(5,35)27(19,4)20(37-16(2)30)12-18-14-36-25(34)21(18)31/h7-9,11,13,19-20,22-23,31-32,35H,6,10,12,14H2,1-5H3/t19-,20-,22-,23-,26-,27-,28-/m0/s1
4.3 InChlKey
ZZDJHMJHKZYAFI-MDLIPRPFSA-N
4.4 Canonical SMILES
CC1=CCCC2C1(C(C(C(C2(C)C(CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)O)OC(=O)C4=CN=CC=C4)C
4.5 lsomeric SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)O)OC(=O)C4=CN=CC=C4)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
