3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-3.4595 -0.2840 -0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 0.2547 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 -2.7574 1.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 1.1225 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 1.1888 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 3.6717 -2.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6166 -4.4562 -1.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 -2.1771 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 0.8263 2.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 -3.2620 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 1.4794 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2048 -1.2635 0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1242 -0.8604 -0.4225 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4003 -0.0596 -0.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7907 1.9369 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -0.0486 1.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2507 2.1677 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 1.2746 1.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2644 2.0873 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -2.4068 0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4071 -2.0361 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 3.4114 -1.1682 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3668 3.0010 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -3.6802 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -1.8101 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -3.4182 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5761 2.2109 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 3.4361 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 3.7850 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -1.8123 -2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 -1.3838 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 0.6807 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -3.1697 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2890 -1.4902 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 0.9610 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 -3.5019 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 1.4144 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 0.7702 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 1.6775 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 1.0333 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 1.4869 -2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -0.1886 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -0.4628 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 -0.4154 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 1.5031 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 2.3879 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 1.9708 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 -2.0151 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 4.3125 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -4.2543 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 -4.3512 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -2.1813 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 -1.0629 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -2.6380 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -3.5118 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 2.4282 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 3.0491 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 1.3021 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 3.7680 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 3.4241 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 4.2452 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 4.8418 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 3.4566 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 3.7041 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 0.7751 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 1.5594 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -0.8055 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 -2.6187 -3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 3.8222 -3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 -5.3034 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8256 -1.5528 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8747 -2.3990 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9575 -0.6278 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 -2.6127 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 -3.8340 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 -4.3103 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4278 1.5691 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5546 0.4189 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0751 2.0307 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 0.8852 -3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4756 1.6917 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 31 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 20 1 0 0 0 0
3 33 1 0 0 0 0
4 18 1 0 0 0 0
4 65 1 0 0 0 0
5 19 1 0 0 0 0
5 66 1 0 0 0 0
6 22 1 0 0 0 0
6 69 1 0 0 0 0
7 26 1 0 0 0 0
7 70 1 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 30 2 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 40 2 0 0 0 0
38 78 1 0 0 0 0
39 41 2 0 0 0 0
39 79 1 0 0 0 0
40 41 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
4.2 InChl
InChI=1S/C31H40O10/c1-15-20(34)13-22(39-17(3)32)30(7)24(15)26(40-18(4)33)31(29(5,6)38)14-21(35)16(2)23(31)25(36)27(30)41-28(37)19-11-9-8-10-12-19/h8-12,20-22,24-27,34-36,38H,1,13-14H2,2-7H3/t20-,21-,22-,24-,25+,26-,27-,30+,31-/m0/s1
4.3 InChlKey
ZJRNRUMUBVLZKF-SRXXEXFGSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
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
