3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 98 0 1 0 0 0 0 0999 V2000
-6.4683 0.3559 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6404 0.1008 -1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 2.2545 -1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 -3.0781 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 -2.0240 1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -0.3164 -0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1708 -0.3806 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7109 0.2133 0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4485 0.5872 -0.7143 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9537 -0.1240 -0.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8223 -0.2280 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -0.3568 -0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2419 -0.7843 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 0.5651 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 0.4959 0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8820 0.4076 2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1468 0.2579 1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 0.1485 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 -0.7226 -0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0540 0.5051 0.7889 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4996 -1.8071 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 -0.7060 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 0.1926 2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 -1.8714 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 0.4455 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 1.8188 0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0765 2.0854 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 0.1761 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7303 -0.8757 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 -1.8449 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 1.5375 0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4810 0.4170 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 -1.9984 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1506 0.7349 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1372 2.9346 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9745 2.7597 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5838 0.2200 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1999 2.2579 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -4.3534 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 1.2696 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 0.9593 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -0.7511 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 0.8129 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -0.5748 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 -1.8732 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1020 0.2575 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 1.4830 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 0.1439 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -0.6592 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 1.0732 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 1.0455 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -0.3547 -2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 1.5638 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -2.0319 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 -2.1130 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -2.4851 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 -1.7182 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 -0.3449 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -0.8193 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8181 0.8523 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 -2.1346 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -2.1324 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 -2.5572 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 0.4052 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 2.2180 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 2.7169 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 2.5358 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9313 1.2093 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 -0.4252 -2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0997 -1.2613 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0238 -1.6206 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -2.2783 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -2.4506 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9835 -1.9905 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 1.2000 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5573 0.2179 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3009 0.7291 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 3.8873 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 2.6769 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 3.1354 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 3.1678 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0339 2.4874 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8051 3.5547 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 3.1572 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0652 0.6456 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1931 0.4434 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5849 -0.8696 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6006 2.7418 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8145 2.5352 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2098 2.6873 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -5.1267 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -4.4943 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -4.4395 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 34 1 0 0 0 0
2 28 1 0 0 0 0
2 34 1 0 0 0 0
3 26 1 0 0 0 0
3 84 1 0 0 0 0
4 33 1 0 0 0 0
4 39 1 0 0 0 0
5 33 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 17 1 0 0 0 0
8 40 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 30 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 25 2 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 25 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 29 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
26 31 1 0 0 0 0
26 35 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 32 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
4.2 InChl
InChI=1S/C34H54O5/c1-21-12-17-34(27(35)37-9)19-18-31(6)22(26(34)33(21,8)36)10-11-24-29(4)15-14-25-30(5,20-38-28(2,3)39-25)23(29)13-16-32(24,31)7/h10,21,23-26,36H,11-20H2,1-9H3/t21-,23-,24-,25+,26-,29+,30+,31-,32-,33-,34+/m1/s1
4.3 InChlKey
ORUCDFVZDDPPPH-SSJLACIASA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]6[C@]5(COC(O6)(C)C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
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
