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
-0.5206 -1.3710 2.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -2.0793 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 1.1757 -0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 2.6489 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -2.7671 3.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 -2.9291 -2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5453 0.5826 -2.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 3.6625 -1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 -1.6104 -1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 2.0151 1.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0496 0.7485 1.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2446 -1.6551 0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6779 -1.2674 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -0.6235 1.6337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5422 1.8361 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -0.0426 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -2.0888 -0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5140 3.1541 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 1.2881 -0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3904 1.2291 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 -1.2945 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9794 3.4809 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 2.5235 2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -0.1428 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 2.2370 0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5832 -0.8454 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -2.5211 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 0.8849 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 0.9249 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -2.5343 2.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 -2.5294 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 0.8137 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 -2.4804 -0.8418 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6912 3.5550 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 -3.5182 2.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 0.7363 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1202 -1.5783 -1.7508 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8160 -3.9073 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7306 4.4210 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 -0.1318 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 0.5711 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -2.5966 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -0.3786 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9621 2.8586 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 1.4548 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 -3.1376 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 4.0749 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 2.8690 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 2.0698 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -1.9755 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -0.8570 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2112 4.1932 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 4.0272 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 2.8474 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 1.7451 3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 3.3878 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 1.7778 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -0.4597 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1179 -0.2893 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 -1.7672 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -2.2784 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -2.9031 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -3.3400 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 1.4038 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 0.3872 -3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 1.6357 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 0.2994 3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 1.3439 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3034 -2.0799 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -3.9703 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -3.0233 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -4.3007 3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8194 -0.0273 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9704 1.7108 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0683 0.4599 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 -1.9646 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -4.5466 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -4.3529 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 -3.9310 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 4.9680 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 3.8050 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 5.1438 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 -0.0437 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 0.4740 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 0.2978 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -1.2699 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 25 1 0 0 0 0
4 34 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 32 2 0 0 0 0
8 34 2 0 0 0 0
9 37 1 0 0 0 0
9 86 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 14 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 17 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 24 2 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 29 2 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 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
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 35 1 0 0 0 0
31 33 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
33 69 1 0 0 0 0
34 39 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
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,8R,10R,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
4.2 InChl
InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16-,18+,22?,23+,24-,26-,27-,28-,31-/m1/s1
4.3 InChlKey
FMPIEMVVEJGMCY-HROBNECESA-N
4.4 Canonical SMILES
CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@@H](C[C@]3(CCC(C(=C)[C@@H]3[C@H]([C@H](C2(C)C)[C@H](C1)OC(=O)[C@H](C)[C@H](C)O)OC(=O)C)OC(=O)C)C)OC(=O)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
