3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-1.1009 -2.9457 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 -3.3063 1.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 0.5335 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 -1.2112 -1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -0.5399 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 3.0917 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 -0.3475 2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 2.8167 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3947 -1.0807 0.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2070 -1.1759 -0.0865 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6888 -0.6325 -0.7641 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1219 -0.6791 1.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9181 -1.7206 -1.5090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4204 -0.1712 -0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5820 -1.3810 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 -0.4127 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 -2.6160 0.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4360 -0.5526 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0188 1.3504 -0.2402 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7648 0.6779 -0.1519 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2587 0.7979 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 0.7461 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -2.5828 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 1.7206 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -0.2649 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 1.9717 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 0.1510 -2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 -1.6844 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3661 1.0046 -1.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1703 -0.3606 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 1.8030 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 3.1339 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 1.5167 -2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8611 1.6912 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -0.7289 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3188 1.3874 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 0.3382 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -1.2019 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 -1.8701 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 -2.1889 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 -0.5074 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 -2.9437 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9820 -0.4239 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.2881 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 1.6520 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 1.1089 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 1.0422 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 1.5437 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 -2.6617 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 -2.8037 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0990 -3.4053 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 0.4534 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 1.0316 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 -0.5916 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 -2.5016 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -2.0312 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 -1.4960 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 0.8543 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 1.3517 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 2.8894 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 1.5917 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 -4.1812 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 3.3561 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 3.3152 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 3.8430 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 1.6667 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 0.8058 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2997 2.4765 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3506 -0.8621 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0032 -1.6257 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 0.1526 2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8654 2.3185 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4620 0.7317 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7085 0.9205 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 20 1 0 0 0 0
3 34 1 0 0 0 0
4 25 2 0 0 0 0
5 30 1 0 0 0 0
5 35 1 0 0 0 0
6 26 2 0 0 0 0
7 30 2 0 0 0 0
8 34 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 21 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 30 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 32 1 0 0 0 0
25 29 1 0 0 0 0
26 29 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
29 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 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
34 36 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,5R,7S,9S,10R,12R,13S,15S,18R)-15-acetyloxy-18-hydroxy-4,5,7,10,14,14-hexamethyl-6,8-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
4.2 InChl
InChI=1S/C28H38O8/c1-13-11-17-25(6,28(23(33)34-8)21(31)14(2)20(30)26(13,28)7)12-16-19-24(4,5)18(35-15(3)29)9-10-27(17,19)22(32)36-16/h11,14,16-19,22,32H,9-10,12H2,1-8H3/t14-,16+,17+,18-,19-,22+,25+,26-,27-,28-/m0/s1
4.3 InChlKey
UVHYPGQXGSKZBJ-YIDGGYHZSA-N
4.4 Canonical SMILES
C[C@H]1C(=O)[C@@]2(C(=C[C@@H]3[C@]([C@]2(C1=O)C(=O)OC)(C[C@@H]4[C@@H]5[C@@]3(CC[C@@H](C5(C)C)OC(=O)C)[C@@H](O4)O)C)C)C
4.5 lsomeric SMILES
-
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
