3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-1.0778 4.1045 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 -1.5098 2.9258 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 0.2711 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 2.0619 -1.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 -1.4914 1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3296 0.8645 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -3.4002 -2.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4631 -1.4519 3.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 4.3083 -2.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 -1.4682 0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4972 1.3077 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 -4.2639 -2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 0.7153 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8783 0.5218 0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3720 -1.5652 0.5695 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6264 -0.0043 0.5241 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3158 2.1485 -0.5295 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9983 -1.0389 1.1691 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0961 -1.8597 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 1.0559 -0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5615 2.9631 -0.9189 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6398 -2.1368 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -2.3289 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 2.5520 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 3.3405 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 1.3354 2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -2.8069 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 -3.3479 -1.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6214 -1.3834 2.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4553 -3.6617 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 -1.8068 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 -3.3919 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 3.1489 -2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -0.2766 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 1.2812 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2700 -3.8821 -3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 2.7099 -3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 0.7820 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5007 1.7138 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 -3.8800 -4.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 0.5584 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 1.9568 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 1.5532 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 2.9516 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 2.7498 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 0.1973 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 0.4146 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0573 0.4759 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 3.2069 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9047 -2.9307 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 -1.6739 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 3.1526 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 2.8374 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 3.1902 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 3.8334 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 2.4131 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7184 1.0837 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 1.1530 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -4.3515 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 -4.2299 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 -3.9561 3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -3.9862 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 -2.0154 3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -2.4943 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -0.7477 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 -2.4362 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -2.8093 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -4.4103 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 -3.4345 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 3.5800 -4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 2.2567 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 2.0028 -4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8085 0.8729 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1533 2.5468 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3631 2.0482 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -4.2671 -4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -4.5243 -4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 -2.8586 -4.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 -0.3682 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 2.1324 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 1.3961 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 3.8817 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4968 3.5240 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 18 1 0 0 0 0
5 66 1 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 28 1 0 0 0 0
7 36 1 0 0 0 0
8 29 2 0 0 0 0
9 33 2 0 0 0 0
10 34 2 0 0 0 0
11 35 2 0 0 0 0
12 36 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 27 2 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 41 2 0 0 0 0
38 42 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 43 1 0 0 0 0
41 79 1 0 0 0 0
42 44 2 0 0 0 0
42 80 1 0 0 0 0
43 45 2 0 0 0 0
43 81 1 0 0 0 0
44 45 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,9,14-triacetyloxy-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
4.2 InChl
InChI=1S/C33H38O12/c1-16-21(41-17(2)34)14-31-24(16)33(39,28(38)45-29(31,5)6)30(7)22(42-18(3)35)13-23-32(15-40-23,44-19(4)36)25(30)26(31)43-27(37)20-11-9-8-10-12-20/h8-12,21-23,25-26,39H,13-15H2,1-7H3/t21-,22-,23+,25-,26-,30+,31-,32-,33+/m0/s1
4.3 InChlKey
VNZAXYQORLDPNX-FXVZGFPASA-N
4.4 Canonical SMILES
CC1=C2[C@@]3(C[C@@H]1OC(=O)C)[C@H]([C@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6
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
