3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-1.1152 1.3345 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 -1.8989 -1.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 -0.8119 -1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 2.5531 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 -0.0487 1.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 -0.9976 1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 1.0540 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 0.4323 -0.7599 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2006 -0.9448 -0.6469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0431 0.4349 -0.8120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2890 1.6762 -0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3750 -2.1923 -0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6711 -0.9663 -0.2777 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5487 -0.6804 0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1134 -2.0938 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 1.5506 0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0115 0.1482 0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6630 1.7963 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 0.1637 -2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 -0.5714 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 0.0538 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 1.8015 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 0.5315 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 -1.6128 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4047 0.3368 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7634 -1.3188 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 0.2704 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 2.5698 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8068 -3.0297 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -1.9556 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0618 -0.4879 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -2.8212 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 -2.3970 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 1.8045 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3218 2.6144 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 2.0314 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 -0.6992 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 -0.0188 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 1.0211 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 0.7946 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 1.9475 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 2.6507 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -0.0299 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 3.4204 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 0.0932 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5361 -1.8775 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 -2.5109 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4177 0.4782 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2027 1.2517 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5132 -0.5030 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 -1.6002 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -1.3090 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 -2.1138 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 17 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5S,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
4.2 InChl
InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
4.3 InChlKey
DYVDZVMUDBCZSA-CIVMWXNOSA-N
4.4 Canonical SMILES
CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)O)O
4.5 lsomeric SMILES
CC(C)[C@@]1([C@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)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
