3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-0.9138 -1.1767 -0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 1.3927 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -1.2492 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0328 0.4420 1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -2.3398 -2.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0168 -0.0377 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -1.2448 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 -1.6310 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6121 0.7279 -0.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8976 -1.5646 -1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0708 2.7141 0.7511 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 -4.5040 -1.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 0.3286 0.9927 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4455 1.6239 0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0368 2.1807 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6767 -0.7857 0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9913 0.9975 -0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7709 -0.2468 0.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4517 2.7763 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 -0.1628 0.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1172 3.3232 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.6010 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 2.8374 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 3.8177 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 -2.0680 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 4.0321 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 0.2584 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 3.6861 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6815 -0.5793 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 0.7919 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 -1.6506 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 -0.4113 2.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 -1.8609 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9879 -0.3388 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6280 1.2839 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 -2.6833 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5659 0.3650 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6895 -1.4520 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 0.8124 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 2.2259 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8283 -2.8159 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 -3.5442 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 1.2907 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -3.7916 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1151 2.2325 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -4.6029 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5441 1.3525 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8478 0.7494 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 0.0170 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 3.2774 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 2.5120 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -1.2519 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 -0.2351 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2412 1.5114 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 0.7103 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 2.1218 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 3.6116 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4408 3.3339 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 3.5048 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 4.7710 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 -2.8537 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 -1.8903 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -2.5043 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 4.8274 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 1.2754 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 0.0942 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 -0.4495 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 2.8831 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 3.8960 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 4.5866 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 -1.7295 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 -2.5966 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 1.0407 4.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0842 -0.3269 4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3121 0.9250 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5693 0.5929 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6129 0.0722 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 2.6467 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 -2.1639 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 -3.5070 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8694 0.9371 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6622 -3.9121 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0844 2.6370 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -5.3789 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 67 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 32 1 0 0 0 0
5 33 1 0 0 0 0
5 38 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 34 1 0 0 0 0
9 76 1 0 0 0 0
10 38 2 0 0 0 0
11 40 1 0 0 0 0
11 45 2 0 0 0 0
12 42 1 0 0 0 0
12 46 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
21 26 2 0 0 0 0
21 28 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 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
29 33 1 0 0 0 0
29 34 2 0 0 0 0
30 35 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 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 1 0 0 0 0
36 42 2 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
39 43 2 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 44 2 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
43 45 1 0 0 0 0
43 81 1 0 0 0 0
44 46 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
46 84 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]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C34H38N2O10/c1-19-9-6-12-24-32(19,3)27(45-29(39)21-10-7-13-35-16-21)28(46-30(40)22-11-8-14-36-17-22)34(5,42)33(24,4)25(44-20(2)37)15-23-18-43-31(41)26(23)38/h7-11,13-14,16-17,24-25,27-28,38,42H,6,12,15,18H2,1-5H3/t24-,25-,27-,28-,32-,33-,34-/m0/s1
4.3 InChlKey
LOVZWLNTNWLURP-NCDJTCFZSA-N
4.4 Canonical SMILES
CC1=CCCC2C1(C(C(C(C2(C)C(CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)OC(=O)C4=CN=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@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)OC(=O)C4=CN=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
