3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-0.5590 4.2103 -0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -1.5454 0.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -0.0906 1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 -1.9108 -1.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 5.4947 -1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0489 -0.5229 2.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 -2.4252 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1473 -1.3325 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 2.2358 0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9576 1.9942 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 3.1326 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3102 0.9856 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0815 2.9838 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 0.8622 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 0.7125 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 1.6916 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 2.8486 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 4.3952 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8946 -3.2179 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 -2.8444 1.2323 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1651 0.0973 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -2.1845 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 0.7270 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1703 -2.5600 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 -0.5118 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 1.5397 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 -1.0497 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3087 1.0666 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -0.3219 -1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 1.7040 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1291 -1.3915 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -0.4198 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -3.8376 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 -1.3083 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 1.9158 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 0.1043 2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -2.5032 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 -4.0136 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -2.0947 -3.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6035 -2.6154 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 2.8014 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7780 3.4150 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 2.6385 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 3.6599 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -4.2065 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 -3.2807 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -2.8470 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 -2.0558 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 -1.2158 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 0.2985 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 1.4119 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 -2.8229 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7165 -3.4275 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 1.0606 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 1.7295 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3956 1.0169 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 -0.6452 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 -0.2861 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 2.6844 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9344 1.1012 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 -0.5557 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -3.8456 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 -3.5502 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -4.8510 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 2.3909 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 -0.6183 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 1.1159 3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -0.0796 3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 -2.1678 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -4.2807 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -4.5056 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 -4.4145 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 -1.0063 -3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -2.5349 -3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 -2.4111 -4.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1362 -3.5505 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3559 -1.8198 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 -2.7402 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 27 1 0 0 0 0
4 37 1 0 0 0 0
5 18 2 0 0 0 0
6 25 2 0 0 0 0
7 34 1 0 0 0 0
7 40 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 21 2 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 44 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 33 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 32 2 0 0 0 0
23 51 1 0 0 0 0
24 31 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
26 35 2 3 0 0 0
26 54 1 0 0 0 0
27 34 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 35 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 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
4. 国际命名与标识
4.1 IUPAC Name
(4S,20S)-22-methoxy-20-(4-methoxy-3-propan-2-yloxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
4.2 InChl
InChI=1S/C32H38O8/c1-19(2)38-26-16-21(14-15-25(26)36-4)24-18-28(34)40-27-17-22-11-7-6-8-12-23(33)13-9-10-20(3)39-32(35)29(22)31(37-5)30(24)27/h7,11,14-17,19-20,24H,6,8-10,12-13,18H2,1-5H3/t20-,24-/m0/s1
4.3 InChlKey
FGJBFSPYUZKUJZ-RDPSFJRHSA-N
4.4 Canonical SMILES
C[C@H]1CCCC(=O)CCCC=CC2=CC3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)OC)OC(C)C)C(=C2C(=O)O1)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
