3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-5.4562 0.3308 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 2.9143 -0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 -2.2620 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 1.1505 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -0.9321 2.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1925 2.2895 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -1.4341 0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6254 -1.0430 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7141 -0.1293 0.0539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2251 -0.3612 0.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2694 0.1420 0.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7512 -1.4604 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6916 0.4690 -0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5257 -2.5825 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 1.0346 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2956 -1.4190 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 0.7952 0.0678 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6076 -0.7642 -0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3461 1.3684 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -2.7853 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 -2.2566 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 0.1011 -0.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0675 -1.8966 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -1.9796 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 1.5761 0.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4385 -0.6094 -2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -0.6636 1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 -0.1777 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9837 1.2138 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 -2.3612 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 -1.8364 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 1.6041 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7946 -1.3045 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 2.9649 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 3.9210 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2101 1.4692 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2559 3.3346 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0819 1.5796 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 0.1953 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -0.1861 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 -1.1447 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 0.7378 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -3.5326 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 -2.3863 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 0.8122 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 1.9360 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 1.4884 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 1.8444 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 2.1110 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 -3.5262 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 -3.2080 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2489 -3.0207 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6837 -2.7444 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0315 0.5163 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 -2.7968 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 -1.6109 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 -1.2263 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 -2.8163 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4768 -2.3955 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 1.5068 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 -0.3415 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 -1.4199 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 0.2583 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3306 -1.7197 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 -0.3743 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -0.1028 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8314 -0.7653 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 -0.0545 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 1.1680 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 1.9314 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 -3.4068 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -2.1482 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9930 -2.2859 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -1.2151 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 -2.8782 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 -1.7385 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 3.4890 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6533 4.2141 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 4.8329 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 3.4585 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 -2.6236 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 4.3473 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 2.6513 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7571 0.7217 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6814 2.4921 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 1.6340 2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 36 1 0 0 0 0
2 32 1 0 0 0 0
2 80 1 0 0 0 0
3 33 1 0 0 0 0
3 81 1 0 0 0 0
4 32 2 0 0 0 0
5 33 2 0 0 0 0
6 36 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
17 32 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 28 1 0 0 0 0
18 33 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 34 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
34 35 1 0 0 0 0
34 37 2 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 38 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-acetyloxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
4.2 InChl
InChI=1S/C32H48O6/c1-17(2)19-11-14-32(27(36)37)16-15-29(6)20(23(19)32)9-10-22-30(29,7)13-12-21-28(4,5)25(38-18(3)33)24(26(34)35)31(21,22)8/h19-25H,1,9-16H2,2-8H3,(H,34,35)(H,36,37)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-,32-/m0/s1
4.3 InChlKey
HMTHVBZILGKTGT-VSBKJJMFSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)OC(=O)C)C(=O)O)C)C)C(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C)C(=O)O)C)C)C(=O)O
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
