3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 88 0 1 0 0 0 0 0999 V2000
2.8513 0.5734 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 0.2088 -1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 2.4914 0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -2.5261 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 4.7057 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 0.2500 1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5751 -1.0634 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 4.2835 -0.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 -4.1191 -1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 1.0042 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4532 0.9309 -0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9002 -1.2249 0.8888 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7145 0.3065 0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0761 -2.2639 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -0.1753 0.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6682 2.3833 0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3569 -2.1073 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 -1.5781 -0.3154 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8143 -1.4873 2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 2.3438 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 3.6363 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 1.0068 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 3.4583 0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5755 -2.2553 2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 -2.2643 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 -2.1421 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -3.7219 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 2.5417 -1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -2.3052 2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 0.2429 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -0.6808 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 3.6312 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -3.7597 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 -0.1114 -0.9696 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2170 -1.1405 -2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 3.9840 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2235 0.8443 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 -4.6404 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 -1.5538 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 2.2937 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 0.3794 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9205 -1.5393 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 0.9159 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -0.2695 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 2.3999 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 -1.5002 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 -0.5469 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 -2.0661 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 3.9232 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 4.5000 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 0.1582 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 1.8842 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 1.0083 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 3.2022 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -3.2816 3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -1.7767 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 -2.8744 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -1.1687 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -2.3185 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -4.1134 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 -4.4459 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 -3.7780 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 1.7135 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 3.5282 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 -3.2046 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 -1.4341 3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 -2.3387 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 5.3544 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 -0.0490 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 -2.1975 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7746 -0.5497 -3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 -1.0253 -3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 4.1607 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 3.1786 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 4.8989 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7949 0.7811 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8986 0.5431 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 -4.7529 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0719 -4.2150 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -5.6286 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0103 -1.6837 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1586 -1.8561 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6340 -2.2445 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 2.6733 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 2.9282 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2233 2.3983 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 23 1 0 0 0 0
5 68 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 28 2 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 38 1 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 40 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate
4.2 InChl
InChI=1S/C31H46O9/c1-11-15(2)29(36)40-26-21-13-12-16(3)24(30(21,8)9)27(38-19(6)33)28(39-20(7)34)31(10)23(37-18(5)32)14-22(35)17(4)25(26)31/h15,21-23,25-28,35H,4,11-14H2,1-3,5-10H3/t15?,21?,22-,23-,25-,26+,27+,28-,31+/m0/s1
4.3 InChlKey
RIHLIEZPEMBSOA-GADDYCNFSA-N
4.4 Canonical SMILES
CCC(C)C(=O)O[C@H]1[C@@H]2C(=C)[C@H](C[C@@H]([C@]2([C@H]([C@@H](C3=C(CCC1C3(C)C)C)OC(=O)C)OC(=O)C)C)OC(=O)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
