3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-2.1592 0.5118 -0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0736 -0.5027 1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 0.9483 -2.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 -1.7595 -2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 4.0971 0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 -1.9997 2.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 -0.5404 -0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0205 -1.5330 -0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3385 -1.1253 0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4401 -0.1045 0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7409 -0.0723 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 0.2112 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 0.4269 -0.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0249 -0.1237 0.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9513 -1.4825 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 -0.6043 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6936 -1.1794 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 -0.0447 -1.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5670 -2.9571 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0870 -1.2871 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 1.8696 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -2.1777 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6293 0.9100 2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 -1.4779 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9551 0.1965 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0110 -0.3994 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 2.8310 0.4354 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1461 2.3201 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -0.6247 -2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5622 -0.3454 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8890 1.7261 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3425 -0.4038 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 2.5714 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5976 2.1250 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 0.3613 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 -2.0821 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 0.8014 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 0.8315 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 -0.8274 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 1.2480 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -0.4401 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 -0.4522 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -1.9716 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -1.6628 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 -3.0364 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -3.6555 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -3.3551 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -0.3856 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 -1.4976 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 -2.1351 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 1.8867 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 2.2710 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -3.1985 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -2.3176 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 0.9532 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 0.5842 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7938 0.0711 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0193 -0.7074 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 2.9763 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2393 2.3525 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 3.0006 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.1560 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1292 0.5248 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -0.5640 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8571 -1.2009 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 2.0386 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6379 0.2983 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3777 -1.4422 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1207 0.1476 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5968 -0.4087 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 1.0445 -3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 4.4077 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4912 2.3736 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8833 2.3570 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 3.6403 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6813 1.9843 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2432 1.5823 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 3.1898 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 67 1 0 0 0 0
3 18 1 0 0 0 0
3 71 1 0 0 0 0
4 17 2 0 0 0 0
5 27 1 0 0 0 0
5 72 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 30 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
18 29 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 27 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 28 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
25 57 1 0 0 0 0
26 29 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 66 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,6S,10R,12R)-3,12-dihydroxy-10-[(1R,2S,3S)-3-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-2-methylcyclopentyl]-6,10-dimethyl-15-oxatricyclo[10.2.1.01,6]pentadec-13-ene-7,11-dione
4.2 InChl
InChI=1S/C28H44O6/c1-16(2)17(3)23(31)20-7-8-21(18(20)4)25(5)11-10-22(30)26(6)12-9-19(29)15-27(26)13-14-28(33,34-27)24(25)32/h13-14,16-21,23,29,31,33H,7-12,15H2,1-6H3/t17-,18-,19+,20+,21-,23-,25-,26-,27-,28-/m1/s1
4.3 InChlKey
QSKJBXZZOXFMNA-CUVDBREMSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](CC[C@H]1[C@]2(CCC(=O)[C@]3(CC[C@@H](C[C@]34C=C[C@](C2=O)(O4)O)O)C)C)[C@@H]([C@H](C)C(C)C)O
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
