3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 98 0 1 0 0 0 0 0999 V2000
-5.9313 1.1609 -1.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1039 0.3871 -1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 0.5220 -0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 2.4147 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 2.0298 -0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5601 0.8552 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 -0.2126 -0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9096 0.2433 0.7722 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6448 -0.5052 -0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9510 -0.1095 0.7326 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4853 -0.5124 1.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4559 0.2799 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 0.2373 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 0.7614 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 -1.4217 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7208 0.1643 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5209 1.0278 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3032 -0.6188 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 -0.4295 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 -1.1952 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -0.7418 -0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3277 0.2346 2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4969 0.1542 0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6447 1.7371 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 -0.5830 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 -0.0836 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 -1.9675 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8148 1.7136 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3643 -0.6779 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 -2.2252 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -0.0840 0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7844 -2.4580 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.5634 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 1.6177 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 -3.9333 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -2.2296 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 0.9477 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6132 1.5596 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 2.7238 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7434 0.9802 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4483 -0.2002 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -1.5633 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9444 -1.1245 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 0.8356 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 -0.7731 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 0.7352 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 1.8092 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6718 -2.3539 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3198 -1.5711 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 1.9613 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 0.9804 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 0.5301 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -1.2104 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4927 -1.2186 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8984 -2.0130 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 -0.3881 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0921 0.0070 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 1.3179 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 1.8603 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 2.3278 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 2.2338 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 -0.6497 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 0.5376 2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9775 -1.1175 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 -2.0155 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 -2.6407 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 -2.4135 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7110 1.8221 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1866 2.4739 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8560 1.9590 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1971 -1.7256 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1692 -0.5849 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4254 -0.4591 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 -2.6780 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 -2.7829 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 0.3772 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5128 -1.6699 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -1.9453 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3232 -0.0339 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 -4.1439 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -4.6152 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 -4.1780 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 -2.3640 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 -1.2269 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 -2.9398 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 3.3657 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 2.4278 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7882 3.5330 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 3.1194 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2159 1.4013 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3526 0.1269 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7510 -0.8765 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 -0.7887 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 79 1 0 0 0 0
3 31 1 0 0 0 0
3 37 1 0 0 0 0
4 34 1 0 0 0 0
4 86 1 0 0 0 0
5 34 2 0 0 0 0
6 37 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 19 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 25 2 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
23 34 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 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 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 32 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 33 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 41 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
4.2 InChl
InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1
4.3 InChlKey
RSKOPEQHBSFOLQ-OTHZFUNLSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C)C(=O)O)(C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C)C(=O)O)(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
