3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 95 0 1 0 0 0 0 0999 V2000
2.0458 -0.7541 0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 -0.8375 1.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 1.8677 -1.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 0.7560 -2.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 -2.3400 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6895 -1.3449 -3.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 1.2046 2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 -0.0644 1.9928 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7588 1.2032 0.6276 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1997 2.5630 2.2312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5560 2.4621 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 0.0022 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 -0.0971 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 1.1510 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 -1.4105 2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 1.2119 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 1.2858 3.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 1.0811 4.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 3.2667 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 0.4371 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 -0.0484 -0.8092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0666 -2.5505 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 0.3119 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3578 4.5756 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9903 -0.3828 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9409 0.1514 -2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 -0.8767 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -0.3794 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6532 -3.7577 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 -1.6146 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 5.1761 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 1.2862 -3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -1.5361 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 -0.5361 -2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -0.6657 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -4.8729 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5074 -4.0873 3.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 -2.9235 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 6.4973 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6080 4.5218 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -1.6948 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 -1.1953 -2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 -3.3767 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -3.6658 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3815 3.2726 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 3.3523 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 2.4636 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8774 1.0806 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 2.0935 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -1.4199 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6239 -1.5437 3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4098 1.3332 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 2.1765 3.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 0.4251 3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 1.9714 4.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 0.9639 4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 0.2306 4.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 3.5011 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 2.6260 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 -0.9410 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -2.4301 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 5.1274 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 -0.5249 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 0.4815 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4661 -1.6992 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 -1.4522 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5379 1.1132 -3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 1.3875 -4.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 2.2481 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 -1.9242 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 -0.1482 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 -1.4884 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -0.5321 -3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -5.1569 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 -5.7499 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0902 -4.5795 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -5.0913 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -3.4149 3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 -4.0744 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 6.9170 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 6.3790 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 7.2206 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 5.2731 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2572 3.7656 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 4.0604 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8616 -2.7061 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3407 -3.3925 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 -4.3859 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 -3.3486 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 -4.6101 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2413 -2.6160 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 -0.9382 -4.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 23 2 0 0 0 0
5 41 1 0 0 0 0
5 91 1 0 0 0 0
6 42 1 0 0 0 0
6 92 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
13 20 2 0 0 0 0
14 21 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 22 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 20 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 24 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 60 1 0 0 0 0
22 29 2 0 0 0 0
22 61 1 0 0 0 0
23 28 1 0 0 0 0
24 31 2 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 32 1 0 0 0 0
26 35 2 0 0 0 0
27 28 1 0 0 0 0
27 33 2 0 0 0 0
28 34 2 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
30 38 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 39 1 0 0 0 0
31 40 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 41 1 0 0 0 0
33 70 1 0 0 0 0
34 42 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 43 1 0 0 0 0
38 44 2 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
41 42 2 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
4.2 InChl
InChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)34-31(33(37)42)32(41)27-17-28(39)29(40)18-30(27)44-34/h12,15,17-18,25-26,39-40H,1,7,11,13-14,16,19-20H2,2-6,8-10H3/t25?,26-,37-,38+/m0/s1
4.3 InChlKey
GNNBHBRZPVSHKB-IVQHQZAFSA-N
4.4 Canonical SMILES
CC(=CCC1CC2(C(=O)C3=C(C(C2=O)(C1(C)C)CC=C(C)C)OC4=CC(=C(C=C4C3=O)O)O)CC(CCC(=C)C)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H]1C[C@]2(C(=O)C3=C([C@](C2=O)(C1(C)C)CC=C(C)C)OC4=CC(=C(C=C4C3=O)O)O)CC(CCC(=C)C)C(=C)C)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
