3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 98 0 1 0 0 0 0 0999 V2000
-0.8009 1.6635 1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4784 -0.8092 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 0.1668 -1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 0.4411 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 0.3500 -1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 -0.1544 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -1.4355 0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 2.7960 0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 -2.2922 -0.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -2.4071 2.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 3.4805 -0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 1.6669 -0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0902 2.1202 -1.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4460 1.3448 -0.8401 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7528 0.9032 0.6362 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6888 0.2164 1.2474 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4565 0.1681 -0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7930 -0.1827 1.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6251 2.2121 -1.4400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2073 0.3998 0.8275 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1879 2.7141 -0.4454 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0898 3.6244 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 1.3535 0.3019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0263 1.6444 -1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4000 4.0290 -0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6502 -0.4470 -0.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4390 -0.3747 2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 2.4422 -2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 2.5182 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 5.1203 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 -1.6537 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 2.2038 2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -1.4195 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 3.7800 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -2.4644 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 3.1947 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 -1.6240 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 -3.7077 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 3.2355 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1543 -2.8878 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 -0.5517 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 -4.8876 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 -3.6961 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 -3.0793 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8905 -0.7432 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -6.0558 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -4.8643 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4011 -2.0071 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 -6.0442 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 2.0189 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 1.8050 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 -0.3821 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -0.2603 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 3.1932 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 0.1348 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 2.4352 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 3.8033 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 4.2222 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 2.2911 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 4.4274 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 0.0172 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 -0.1315 3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5002 -1.4649 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 0.4136 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 2.8935 -3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 3.1295 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 1.5147 -3.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 4.7688 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 5.4680 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 5.9860 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3353 -1.3552 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 -2.3039 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 -2.2403 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 1.7263 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0064 1.5416 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4538 3.1089 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 4.0827 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 4.6043 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 2.2409 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 3.9617 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2918 3.5414 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 -3.7326 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1435 0.4394 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 -4.9176 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -2.8008 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9306 -4.0632 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5666 0.0910 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 -6.9746 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -4.8557 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4746 -2.1564 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 -6.9538 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 64 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
8 21 1 0 0 0 0
8 36 1 0 0 0 0
9 33 2 0 0 0 0
10 35 2 0 0 0 0
11 36 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
26 31 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 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 32 1 0 0 0 0
29 34 2 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 37 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
37 40 2 0 0 0 0
37 41 1 0 0 0 0
38 42 2 0 0 0 0
38 43 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 44 1 0 0 0 0
40 82 1 0 0 0 0
41 45 2 0 0 0 0
41 83 1 0 0 0 0
42 46 1 0 0 0 0
42 84 1 0 0 0 0
43 47 2 0 0 0 0
43 85 1 0 0 0 0
44 48 2 0 0 0 0
44 86 1 0 0 0 0
45 48 1 0 0 0 0
45 87 1 0 0 0 0
46 49 2 0 0 0 0
46 88 1 0 0 0 0
47 49 1 0 0 0 0
47 89 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,15R,17S,19R)-7-acetyloxy-19-benzoyloxy-11-hydroxy-4,8,12,15-tetramethyl-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-3-yl] benzoate
4.2 InChl
InChI=1S/C38H42O11/c1-19(2)37-28-21(4)36(42)25-18-20(3)27(43-22(5)39)38(25)33(45-32(41)24-16-12-9-13-17-24)34(6,48-38)29(44-31(40)23-14-10-8-11-15-23)26(36)30(37)47-35(7,46-28)49-37/h8-17,20-21,25-30,33,42H,1,18H2,2-7H3/t20-,21+,25-,26-,27-,28-,29-,30+,33+,34+,35+,36-,37-,38+/m0/s1
4.3 InChlKey
UJPINYTVMSLKRV-MEQHYWJYSA-N
4.4 Canonical SMILES
CC1CC2C3(C(C4C5(C(C3C(C6(C(C2(C1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)OC(O4)(O5)C)C(=C)C)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@H]4[C@]5([C@@H]([C@@H]3[C@@H]([C@@]6([C@H]([C@@]2([C@H]1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)O[C@@](O4)(O5)C)C(=C)C)C)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
