3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100103 0 1 0 0 0 0 0999 V2000
1.8725 1.7311 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 0.0253 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 2.4063 2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -2.2199 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 1.1582 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 0.3959 -1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8152 3.7835 1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3630 -2.2555 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 1.7289 -0.7071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2690 2.9661 -0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3999 2.7379 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 2.6017 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0180 0.3387 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 0.3936 0.9836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6830 -0.3012 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5005 3.6519 -2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 2.3593 -2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 1.8595 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 0.2607 0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8421 3.4992 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 -0.1936 2.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 1.4817 0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9884 -1.0243 0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4183 -0.4952 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 2.9785 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 -0.9814 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 1.0279 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 3.9159 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 -1.7627 3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 1.1150 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 -2.7376 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 0.2833 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -4.0145 -1.3277 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5547 0.3940 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 -5.2775 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 -4.1084 -2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6829 -0.4140 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6430 -5.5435 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 -5.2418 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9689 -0.3307 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0860 -1.1659 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3898 -1.1438 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4984 -1.9981 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7910 -1.8847 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1133 3.7465 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 1.9267 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 0.2876 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -0.3712 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -1.3136 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 3.1548 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0969 4.5538 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 3.9799 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 1.7379 -3.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 1.8347 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 3.2647 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 4.5642 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 -0.0376 3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 1.4432 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0839 -0.9857 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 0.4475 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -1.1871 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 -0.9366 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 0.7748 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9999 3.6851 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 4.9625 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 -1.4796 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6078 -1.5860 4.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 -2.8338 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 1.3175 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 0.7472 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 2.1670 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9525 -0.7681 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4440 0.6181 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 4.3870 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 -3.9147 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3803 0.0352 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8551 1.4463 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 -6.1374 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -3.2392 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 -5.0071 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 -4.1303 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8716 -0.0410 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3746 -1.4625 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 -4.7298 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 -6.4646 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9878 -5.6707 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 -4.4998 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 -5.0115 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 -6.2156 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2916 0.7144 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 -0.6882 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7477 -2.2050 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2835 -0.7995 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1903 -1.4937 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7359 -0.1059 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6819 -1.6795 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1826 -3.0470 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1492 -0.8504 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5702 -2.5043 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6482 -2.2211 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
2 63 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 69 1 0 0 0 0
6 27 2 0 0 0 0
7 28 1 0 0 0 0
7 74 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 24 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 2 0 0 0 0
20 56 1 0 0 0 0
21 26 2 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 75 1 0 0 0 0
34 37 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 38 1 0 0 0 0
35 39 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 40 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 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
40 91 1 0 0 0 0
41 42 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
42 43 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
44100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] decanoate
4.2 InChl
InChI=1S/C36H56O8/c1-9-10-11-12-13-14-15-16-27(38)44-35-19-23(5)34-18-22(4)31(43-32(41)24(6)21(2)3)36(34,42)29(39)25(20-37)17-26(30(34)40)28(35)33(35,7)8/h17-18,21,23-24,26,28-29,31,37,39,42H,9-16,19-20H2,1-8H3/t23-,24?,26+,28-,29-,31+,34+,35+,36+/m1/s1
4.3 InChlKey
VHVJBYQIZINFQS-YJQDPXNASA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)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
