3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
3.1312 1.5006 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 1.4581 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -1.0201 -2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 -1.0363 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 -1.5820 -2.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0752 1.7690 0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 -1.4528 -2.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 -4.1328 2.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -3.4117 0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6350 -0.3886 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 0.8131 -0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6700 1.8703 -1.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5699 0.3181 0.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2671 2.5091 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 1.1166 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -0.3690 -1.7128 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7579 -0.4469 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -0.3150 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -0.9619 -2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -0.5159 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 2.9044 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 3.7575 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 -0.7323 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 0.9563 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -0.0592 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 -0.9708 2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 1.5225 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 2.6179 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 -0.4670 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8555 -0.9510 -3.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 1.1089 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 2.4234 1.8251 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4173 0.1318 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2149 -2.2391 2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8291 2.5002 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 3.9812 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 -0.2725 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 1.5847 3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 -2.6566 3.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -3.2970 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3744 -1.1982 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8593 -1.5875 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3081 -2.3790 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1270 -2.4007 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 2.6334 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 1.2123 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 1.5770 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -1.8311 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 0.0988 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 -1.3400 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 2.0301 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0437 3.4024 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 3.5874 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 4.5817 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 3.5742 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 4.0893 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 -0.1774 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 0.0562 -4.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 -1.3051 -4.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6538 -1.6061 -4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 3.3970 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 3.2312 3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 2.6830 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 1.5013 2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 4.8015 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 4.1205 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 4.0879 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4488 0.6312 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9291 -0.7573 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5925 1.4416 3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 2.0676 3.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 0.5831 2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -1.9457 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 -3.2377 4.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -1.7911 4.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0024 -3.2721 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 -2.1066 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 -0.6897 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 -4.8362 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1846 -1.7840 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3734 -2.6297 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7400 -3.3083 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9494 -1.8054 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1774 -2.7111 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5020 -3.2985 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5707 -0.6394 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 17 2 0 0 0 0
5 23 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 29 1 0 0 0 0
7 73 1 0 0 0 0
8 40 1 0 0 0 0
8 79 1 0 0 0 0
9 40 2 0 0 0 0
10 42 1 0 0 0 0
10 86 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 48 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
26 34 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
28 32 1 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
29 33 2 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
32 38 1 0 0 0 0
32 61 1 0 0 0 0
33 37 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 41 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
41 42 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
44 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-10-(3-hydroxy-3-methylbutyl)-16-methoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
4.2 InChl
InChI=1S/C34H42O10/c1-16(27(37)38)10-13-33-28(39)32(41-9)14-19-24(36)21-23(35)18(11-12-29(3,4)40)25-22(30(5,6)17(2)42-25)26(21)43-34(19,33)20(15-32)31(7,8)44-33/h10,14,17,20,35,40H,11-13,15H2,1-9H3,(H,37,38)/b16-10-/t17-,20+,32+,33+,34-/m0/s1
4.3 InChlKey
HXPLMXJAEAMJEM-YMDBXNKTSA-N
4.4 Canonical SMILES
C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)OC)O)CCC(C)(C)O)(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
