3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
3.3564 0.1644 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -1.4265 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 1.4061 1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 0.3974 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7169 -3.7883 1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 1.2934 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 -2.6741 0.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 3.0055 1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9335 -0.5981 -3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 1.9289 -1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 -4.4624 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 -2.9995 0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1269 -4.0492 0.3808 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3002 -1.9651 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8993 -4.9100 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 -5.1906 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0215 -4.1727 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 -0.5274 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8541 -0.7622 0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1345 -1.6431 0.7683 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0850 0.4140 1.5997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4382 -0.3926 -0.8166 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2587 -3.7733 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 -1.1806 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7774 -0.2790 2.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9490 0.2521 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -3.1284 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 -4.0194 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 0.6571 3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 1.4410 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 1.0449 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 -1.7786 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 2.6647 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 0.1881 -2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 -0.9040 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 1.6920 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 3.6043 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 1.0797 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 2.6350 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7095 1.3766 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 4.9502 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 3.1403 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 3.2254 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 5.8323 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5200 4.0222 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3813 2.8413 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 5.3682 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 -2.6051 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 -4.3007 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 -2.1893 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 -2.0441 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -4.8062 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 -4.3368 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 -5.9645 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -5.0201 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -6.2674 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 -4.8575 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 -4.6766 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -0.6001 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -1.3500 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 0.8139 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 -1.3442 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -2.0016 2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 -0.5780 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -0.9147 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 -4.3635 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -4.7954 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 -3.1119 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 0.0850 4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 1.3137 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 1.2884 3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 1.9020 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 2.0124 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 0.1341 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 -1.2187 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 -1.0049 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 0.8998 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 0.8572 -4.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3509 2.1251 -3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 2.9221 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 0.6530 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 5.3312 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 2.1016 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1426 3.9629 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 6.8802 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4866 3.6610 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3436 3.2721 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8935 6.0549 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 31 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 21 1 0 0 0 0
3 33 1 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 27 2 0 0 0 0
6 31 2 0 0 0 0
7 32 2 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 40 1 0 0 0 0
10 46 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
13 17 1 0 0 0 0
13 49 1 0 0 0 0
14 18 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 23 2 0 0 0 0
17 58 1 0 0 0 0
18 26 1 0 0 0 0
18 59 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 60 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
21 25 1 0 0 0 0
21 61 1 0 0 0 0
22 26 1 0 0 0 0
22 62 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 29 1 0 0 0 0
25 65 1 0 0 0 0
26 30 2 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 36 1 0 0 0 0
32 35 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 39 1 0 0 0 0
36 40 2 0 0 0 0
37 41 2 0 0 0 0
37 42 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 43 2 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
41 44 1 0 0 0 0
41 82 1 0 0 0 0
42 45 2 0 0 0 0
42 83 1 0 0 0 0
43 46 1 0 0 0 0
43 84 1 0 0 0 0
44 47 2 0 0 0 0
44 85 1 0 0 0 0
45 47 1 0 0 0 0
45 86 1 0 0 0 0
46 87 1 0 0 0 0
47 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C37H41NO9/c1-20-16-27-28(36(27,6)7)17-29(45-35(43)26-14-11-15-38-19-26)22(3)32(44-23(4)39)30-31(46-34(42)25-12-9-8-10-13-25)21(2)18-37(30,33(20)41)47-24(5)40/h8-16,19,21,27-32H,3,17-18H2,1-2,4-7H3/b20-16-/t21-,27+,28-,29+,30+,31-,32-,37+/m0/s1
4.3 InChlKey
KJVZJVTXTSJYTG-DHTCIELZSA-N
4.4 Canonical SMILES
CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C(=C)C(CC4C(C4(C)C)C=C(C2=O)C)OC(=O)C5=CN=CC=C5)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)[C@@H](C[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)OC(=O)C5=CN=CC=C5)OC(=O)C)OC(=O)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
