3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96101 0 1 0 0 0 0 0999 V2000
-0.0355 -0.9011 0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -0.5542 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 1.1871 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5814 -0.1720 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 0.0199 -2.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0679 -0.9658 -2.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1478 -2.6514 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 -1.4549 3.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 0.0904 -0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3270 -0.2200 0.3835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4676 1.4792 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3836 0.8672 0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9885 1.8201 -0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5277 0.5048 -0.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6165 0.1809 0.7343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5270 2.5911 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 2.1615 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -1.5248 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 -1.2971 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 2.1952 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -0.0406 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 0.5904 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 0.1359 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 1.1480 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0039 3.0028 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9805 0.7758 0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3751 2.2772 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8767 0.9973 0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2456 2.0163 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0679 -0.2466 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -0.0319 -0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8933 -0.6832 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0078 0.0177 -1.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9811 -1.7106 -0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9464 -1.1871 -1.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3214 -1.3884 1.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4707 -1.3993 0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3861 -1.1279 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6494 -2.9474 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8303 -1.4814 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7154 0.1011 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4931 -2.1741 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 -0.3051 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 1.3243 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 0.1866 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 3.4700 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 2.9159 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 2.0270 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 2.9873 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 -1.7265 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 -2.3846 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -1.5269 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 -1.9750 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 3.1520 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 1.4506 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -0.3131 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3605 -0.3843 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 1.2894 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 0.0557 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 1.4752 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 1.9629 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 0.2732 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 2.8363 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 3.9370 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 3.1773 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0433 1.0830 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 3.1390 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 2.4679 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 0.2060 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 1.8343 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2945 2.3266 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 2.8695 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1773 -0.6365 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 -0.8892 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7885 -0.2926 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5782 0.9525 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9727 -2.0206 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4513 -2.0912 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6373 -2.2308 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2014 -0.6183 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4082 -0.8149 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6166 -3.2745 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2953 -3.7915 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7667 -2.7453 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 -0.8000 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3886 -2.4071 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4670 -0.6246 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6694 -0.1374 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0227 0.9255 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7232 0.4701 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3977 -2.9964 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4817 -1.7291 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4689 -2.5918 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5196 -0.1571 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5047 -3.3524 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0646 -1.5110 4.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
4 36 1 0 0 0 0
5 33 1 0 0 0 0
5 85 1 0 0 0 0
6 35 1 0 0 0 0
6 94 1 0 0 0 0
7 37 1 0 0 0 0
7 95 1 0 0 0 0
8 40 1 0 0 0 0
8 96 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 57 1 0 0 0 0
22 58 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 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 2 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
33 35 1 0 0 0 0
33 76 1 0 0 0 0
34 38 1 0 0 0 0
34 39 1 0 0 0 0
34 77 1 0 0 0 0
35 37 1 0 0 0 0
35 78 1 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
38 41 1 0 0 0 0
38 42 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-/m0/s1
4.3 InChlKey
CKJZKFPVVUQBMB-AGBBTXFXSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OO4)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
