3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
-2.8848 -1.5272 1.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -1.6477 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 2.3489 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5914 0.4841 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8495 -1.7604 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8308 1.7027 -1.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -3.5693 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7453 2.4122 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7240 0.5214 -1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 1.7973 0.4410 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3830 0.4929 0.6897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0794 1.3841 0.3181 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4756 0.3469 1.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8957 0.4950 0.8613 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9155 -0.4534 1.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4756 -0.9000 1.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2593 2.3913 -0.8961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7211 0.7323 0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8992 2.5707 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 -0.0799 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 1.2593 -0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0498 -1.0397 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 1.6611 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 2.2224 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 2.8388 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 0.9921 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 0.4149 0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4726 1.0580 2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -1.0915 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 0.2629 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9796 -0.9317 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2629 0.4082 -0.5930 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6394 0.0710 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 1.7593 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 -2.9765 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6366 1.1935 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5348 0.7517 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 -3.6176 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6583 0.2523 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 -3.0056 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 -4.6925 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 -5.5324 -2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 -0.0707 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 0.8182 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 -0.0232 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 -1.5387 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 3.4505 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 3.3649 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 3.0257 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 2.1997 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -1.3691 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -1.5166 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0327 2.3003 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 0.7729 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 2.8224 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7726 2.5742 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 2.4153 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 3.6744 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 3.2998 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3353 1.2549 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 1.9011 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 0.3031 3.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4686 1.0941 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3620 2.1394 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 0.6070 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 0.8552 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 -1.8038 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -0.7704 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 0.2742 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 0.8921 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -0.3294 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 2.7974 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8319 -1.0048 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 0.4919 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4326 2.5895 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 1.9640 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2130 -0.3407 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4927 0.8267 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0399 -0.3965 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 -2.0776 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -2.7732 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -3.6657 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -5.0360 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6345 -5.6084 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -6.5422 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 -5.1364 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 72 1 0 0 0 0
4 21 1 0 0 0 0
4 36 1 0 0 0 0
5 31 2 0 0 0 0
6 34 1 0 0 0 0
6 37 1 0 0 0 0
7 35 2 0 0 0 0
8 36 2 0 0 0 0
9 37 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 29 2 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 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
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
33 37 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 2 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 42 1 0 0 0 0
41 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-acetyloxy-18-hydroxy-1,5,10,15-tetramethyl-7-oxo-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C33H44O9/c1-8-16(2)29(38)42-28-26-27-31(5,15-40-26)23(41-17(3)34)13-22(36)33(27,7)20-9-10-30(4)21(32(20,28)6)12-19(35)25(30)18-11-24(37)39-14-18/h8,12,18,20,22-23,25-28,36H,9-11,13-15H2,1-7H3/b16-8+/t18-,20+,22+,23-,25-,26-,27+,28-,30-,31-,32-,33+/m1/s1
4.3 InChlKey
GWJBUONEPKDYGS-PPADEWLJSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=CC(=O)[C@H]([C@@]5(CC4)C)[C@@H]6CC(=O)OC6)C)C)O)OC(=O)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
