3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 1 0 0 0 0 0999 V2000
0.3692 0.1733 2.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 2.6690 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 -1.9949 1.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 -0.7758 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8585 -1.6116 0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 0.1069 -2.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 2.3618 1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 -2.2152 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 2.6862 1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 -3.8752 0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1804 -1.0686 -1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 0.3404 -0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3932 -0.3923 0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8854 0.5733 0.7726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7042 1.7793 -0.5412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5998 0.6016 0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0882 -0.2185 0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4986 -0.3610 -1.4875 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8269 -0.5985 1.8337 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9538 1.9857 0.3247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9503 0.0074 -1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7582 -1.8199 0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0784 2.0724 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 0.4489 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 -0.0406 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9091 -2.6940 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -0.6840 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.1803 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 1.7382 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -0.7281 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 1.3535 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 1.9629 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 0.4769 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -1.4485 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 -0.3501 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 2.8508 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 1.0439 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -2.1871 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 -0.6636 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 -1.7072 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -0.2980 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 2.4228 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 -0.7132 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 1.0243 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 0.0390 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0757 1.6018 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 2.6298 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 1.9342 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -1.7047 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 -0.6950 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 -0.5543 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 2.0374 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2613 1.3257 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 1.7723 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -3.1345 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 22 1 0 0 0 0
8 55 1 0 0 0 0
9 23 2 0 0 0 0
10 26 2 0 0 0 0
11 27 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
25 39 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,6S,7S,8S,9R,10S,11R,12R,13S,16S,17S)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
4.2 InChl
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9-,10-,11+,15+,17+,18-,19+,20-/m1/s1
4.3 InChlKey
AMOGMTLMADGEOQ-DPFZUGDXSA-N
4.4 Canonical SMILES
C[C@@H]1C(=O)O[C@@H]2[C@@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@@H](C(=O)O[C@H]6O4)O)O
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
