3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-4.4219 -3.0138 1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 0.3935 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 2.1513 0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 0.3061 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4827 -2.4282 -0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -3.6840 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 -2.4767 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 1.7047 1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 -0.4595 -0.7946 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2454 0.8692 0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8131 1.5004 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0042 1.5379 -1.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0143 -1.7005 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 -0.3905 -1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3000 -1.7528 0.9005 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1808 0.7722 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 0.1365 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 -0.7685 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 2.3351 -0.9546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9969 2.9770 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 -0.6185 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3354 -1.5192 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 0.7367 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 3.7526 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 3.7736 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 2.4946 -2.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 1.6437 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6078 -1.9324 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 -0.3764 0.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7146 -1.7311 -0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8599 -2.5647 -0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8897 -0.4023 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1480 -1.7463 0.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1338 0.4803 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 1.6166 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6322 2.1173 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 -1.6597 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 -2.6090 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 0.2612 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -1.3789 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1893 1.0619 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 1.5004 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -0.5877 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 0.1511 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 -1.4183 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2393 0.1434 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4777 3.0152 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.5008 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -0.7779 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -0.6642 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 1.2652 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 0.6061 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 -0.2477 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 4.3331 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 4.2926 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 3.4130 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 4.8145 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 2.9525 -3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 3.1434 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 1.5513 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 -3.7002 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 -2.4816 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2654 -1.7245 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 -0.5046 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 -1.5988 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 -2.9758 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 -0.5453 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 -1.5937 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 -2.5449 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4621 0.7093 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9620 0.0136 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -4.1846 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7683 -2.6107 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 2.1076 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 61 1 0 0 0 0
2 27 1 0 0 0 0
2 29 1 0 0 0 0
3 27 2 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 69 1 0 0 0 0
6 31 1 0 0 0 0
6 72 1 0 0 0 0
7 33 1 0 0 0 0
7 73 1 0 0 0 0
8 34 1 0 0 0 0
8 74 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 28 2 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,17(25)6-10-26(14,32)13-25)7-4-8-24(16,3)22(31)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30,32H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
4.3 InChlKey
OQPOFZJZPYRNFF-CULFPKEHSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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
