3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
-0.0335 2.0126 -0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 -1.4521 1.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 0.6438 -2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 -1.7422 1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 -3.8487 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7566 2.3818 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7609 0.0026 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 1.6299 0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2550 2.2487 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2636 2.7428 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 1.2206 0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6440 0.1819 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 -1.0873 -0.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1639 -0.9703 -0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6770 4.1220 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 2.4602 2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 0.2862 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 -1.6471 0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7514 1.4454 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 -2.0773 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1699 -1.1080 0.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6797 -3.1830 0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3601 -0.9360 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 0.3889 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 -3.2246 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 2.3659 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0567 0.6514 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 -4.4288 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 2.6997 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 3.0182 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 1.8453 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7787 2.1841 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5280 1.0015 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0073 1.3312 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7886 0.2158 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8890 -1.1133 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7320 -2.1646 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7568 -3.5189 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5687 -4.5783 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 2.9141 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 0.7118 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 0.0361 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 0.0232 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 -1.9003 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 4.2386 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 4.3639 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 4.8775 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 2.4081 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0786 3.2693 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 1.5328 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 2.4642 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -1.9013 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6597 -1.5250 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 -3.6594 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -0.1309 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 -0.7938 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 -1.8813 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -0.7963 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4114 0.2750 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 1.7203 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7851 -4.2789 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -5.2922 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -4.6638 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 -1.2920 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -4.7947 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6251 3.5680 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 1.8465 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 3.8954 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0548 3.2851 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7072 0.1765 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 1.5586 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2367 0.9690 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8523 3.0544 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2513 2.4601 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 0.7377 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4287 0.1311 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0920 2.2431 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4762 1.5474 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3400 0.0330 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8048 0.5845 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3155 -0.9317 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8830 -1.5195 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7583 -1.7931 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3369 -2.3040 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7300 -3.8843 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1677 -3.3889 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5510 -5.5209 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1612 -4.7630 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6118 -4.2645 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 58 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 64 1 0 0 0 0
5 22 1 0 0 0 0
5 65 1 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 70 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
19 51 1 0 0 0 0
20 25 2 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 25 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
23 57 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 37 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 38 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 39 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
4.2 InChl
InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1
4.3 InChlKey
FEZDDYPHEHMXLF-YFQQJSGYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)C)C4=O)CO)O)O)O)C)C
4.5 lsomeric SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)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
