3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103108 0 1 0 0 0 0 0999 V2000
-5.6933 2.1520 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -3.2416 -1.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 0.3860 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7757 0.6958 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1037 -1.1440 0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4685 0.1525 0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9028 -2.7041 0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 -3.6551 -1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 -2.1219 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0172 -0.1758 -0.7020 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0487 -1.3106 -0.4655 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3657 1.2138 -0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9115 -0.6601 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 2.3023 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1954 -0.8649 0.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7918 1.8605 -0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5379 -0.5003 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7914 1.0857 1.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7147 0.3354 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5166 -0.2308 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 2.2007 -1.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1892 2.5552 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 -2.7545 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1710 -2.0420 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 3.1072 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6782 3.6585 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 2.5483 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 2.8010 -1.1008 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2099 -3.6027 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3999 -3.2793 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0119 -2.3648 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1567 -1.6797 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 1.7465 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 3.5141 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 2.3587 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 1.2809 0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0254 1.8254 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 2.6766 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 2.6048 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -0.1709 0.5134 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4518 -0.8483 0.8678 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8285 -1.9087 -0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3846 -2.0305 -0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6503 -2.8373 -0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1690 -2.9340 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2595 1.5762 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 -0.0295 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -1.2157 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 -0.0803 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -0.3703 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 -1.5431 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 1.1939 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 0.1141 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -0.0194 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2447 -0.0350 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 -0.9335 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 1.2838 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9583 3.2498 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 1.6317 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 3.0593 -3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 4.1533 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 3.6201 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 3.9551 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 4.4715 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 3.6349 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 2.1755 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 2.3517 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 3.5816 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7153 -4.5308 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 -3.9692 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8385 2.1325 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6984 -3.2005 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6168 -1.5006 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3882 -2.6404 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 -0.7159 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9497 -2.4323 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6658 -1.6263 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 1.0670 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 1.1318 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 2.8461 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 4.4074 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9661 3.8687 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 3.0352 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 2.9551 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 0.7174 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6589 0.9103 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 3.5967 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 2.9601 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 2.1174 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9769 2.6119 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 3.6483 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9231 2.2306 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 0.3527 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3995 -1.2911 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1991 -1.4435 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5028 -1.4361 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 -3.5051 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5358 0.5543 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -3.5028 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3048 -3.6271 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6098 -3.1180 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0998 -3.0726 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 -2.7159 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 71 1 0 0 0 0
2 23 2 0 0 0 0
3 36 1 0 0 0 0
3 86 1 0 0 0 0
4 37 1 0 0 0 0
4 40 1 0 0 0 0
5 40 1 0 0 0 0
5 43 1 0 0 0 0
6 41 1 0 0 0 0
6 98 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 25 1 0 0 0 0
21 28 1 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
22 59 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 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 33 1 0 0 0 0
28 34 1 0 0 0 0
28 68 1 0 0 0 0
29 30 2 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 35 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 37 1 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 42 1 0 0 0 0
41 94 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,10S,11S,15S)-10-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-5-en-4-one
4.2 InChl
InChI=1S/C36H58O9/c1-19(8-9-24(39)32(4,5)45-30-28(43)27(42)26(41)22(17-37)44-30)20-10-13-34(7)29-21(38)16-23-31(2,3)12-11-25(40)36(23)18-35(29,36)15-14-33(20,34)6/h11-12,19-24,26-30,37-39,41-43H,8-10,13-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,33?,34?,35?,36?/m1/s1
4.3 InChlKey
SWNUBPWWSLUXMU-LHNXMTHASA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2CCC3(C2(CCC45C3C(CC6C4(C5)C(=O)C=CC6(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@@H]2CCC3(C2(CCC45[C@H]3[C@H](C[C@H]6C4(C5)C(=O)C=CC6(C)C)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
