3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
2.5291 2.9702 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 3.5299 1.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7101 -0.6961 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0941 -2.8404 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8001 -0.4474 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0306 -4.0556 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9374 -4.6915 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 1.6717 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2014 0.5181 -1.3138 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1058 1.6188 -1.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2992 0.7098 -0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7734 0.7507 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7663 1.6016 -0.5095 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5255 1.4339 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 -0.3045 -0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6670 0.4440 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 3.0645 0.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0675 0.6050 -2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2892 1.2320 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 -0.1110 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 0.3142 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9578 1.5589 -2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 1.5459 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 -0.9121 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 2.1353 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 -0.2529 0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7595 -0.1885 -0.0571 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6212 -0.5122 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1658 1.4320 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9384 2.1520 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 -0.8687 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 -0.8021 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 4.9336 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2190 -0.7630 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -2.0216 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9576 -1.8255 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3809 -2.3582 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3415 -1.7928 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7238 -3.8150 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3264 -2.5344 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3065 -2.4288 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 2.5826 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -0.1884 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 1.1445 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 2.3995 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -1.3243 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 -0.5843 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 0.5808 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6593 3.8137 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.1362 -3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 1.6473 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 0.5262 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -1.0761 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 -0.2976 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 1.1812 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 1.5629 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 1.5616 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2729 -1.6881 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 -0.9697 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 -1.2290 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 2.3526 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 2.9402 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5960 2.2490 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -0.8452 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0684 0.8571 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -0.3436 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 -1.5788 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0455 2.4394 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 1.3029 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 0.6996 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3824 2.1708 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9593 1.8297 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0056 3.1868 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 -0.4062 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5776 -1.9201 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3772 -1.8289 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7596 -0.8292 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 -0.2195 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 5.2271 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 5.4650 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 5.2127 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6087 0.2424 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5342 -2.8177 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9846 -1.7856 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6251 -2.0723 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3389 -2.5094 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3888 -2.0553 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0408 -3.5823 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2977 -2.4012 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9729 -3.4716 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -1.8740 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6884 -0.4708 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2574 -5.0047 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 26 1 0 0 0 0
3 35 1 0 0 0 0
4 35 2 0 0 0 0
5 38 1 0 0 0 0
5 92 1 0 0 0 0
6 39 1 0 0 0 0
6 93 1 0 0 0 0
7 39 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 24 1 0 0 0 0
10 22 1 0 0 0 0
10 42 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 43 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 28 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 2 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 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 34 1 0 0 0 0
31 74 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
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 36 2 0 0 0 0
34 82 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 83 1 0 0 0 0
37 39 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(1R,4S,5S,8R,9R,12S,13S,16S,19S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C34H52O7/c1-21(10-9-15-29(2,3)38)22-13-16-32(7)23-14-17-34-24(33(23,28(39-8)41-34)19-18-31(22,32)6)11-12-25(30(34,4)5)40-27(37)20-26(35)36/h9,14-15,17,21-25,28,38H,10-13,16,18-20H2,1-8H3,(H,35,36)/b15-9+/t21-,22-,23+,24+,25+,28+,31-,32+,33+,34-/m1/s1
4.3 InChlKey
YTOOXTFUJGAPCY-SBBGSKCJSA-N
4.4 Canonical SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)OC(=O)CC(=O)O)O[C@@H]4OC)C)C
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
