3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-5.3131 -0.7765 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 0.1414 1.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -0.5086 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -2.2549 -0.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 -0.3248 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 2.1759 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 3.7774 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3054 2.4509 -0.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3946 -1.7620 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 0.7356 0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0794 -0.5763 -0.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6887 -1.3065 -0.4709 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8893 -1.4440 0.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6374 1.9627 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 0.5616 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -0.3799 -1.4340 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9348 2.1533 -0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3567 1.2061 1.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6694 -0.0710 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 -2.3468 0.8110 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9867 -2.7529 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 1.0538 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 1.9888 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 -0.5721 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -3.7255 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -3.6502 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 -2.5886 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 -1.7253 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 2.4907 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 0.1939 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7501 1.6731 0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9278 2.4779 -0.3089 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2260 0.3210 -0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2600 1.8027 0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5015 -0.4007 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6124 -1.2988 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -1.9849 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 1.8410 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 2.8444 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 -0.0644 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 1.5299 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 -1.0475 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 3.1453 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2146 1.8855 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -0.1539 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 0.6276 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -2.7305 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -3.2376 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 1.1959 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 1.1920 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -0.3387 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 -1.1690 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 0.3593 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 -4.2742 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 -4.3381 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -3.3207 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 -4.6615 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 -1.6861 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 -3.3065 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -3.0023 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8325 -0.7571 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 -0.3329 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 3.0562 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8897 2.3459 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 0.0742 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 1.7930 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 2.6356 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 0.1960 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4789 1.9170 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 2.0721 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3847 0.0282 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6289 -0.3628 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0072 3.6699 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1276 2.3434 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 -2.2025 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 61 1 0 0 0 0
2 18 1 0 0 0 0
2 62 1 0 0 0 0
3 28 1 0 0 0 0
3 30 1 0 0 0 0
4 28 2 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 31 1 0 0 0 0
6 70 1 0 0 0 0
7 32 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 35 1 0 0 0 0
9 75 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 29 2 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 63 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 32 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
35 71 1 0 0 0 0
35 72 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,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H40O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,24-,25-,26-/m1/s1
4.3 InChlKey
OHCCJDCXGVSWSO-WWXRUBGDSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2C(CC(C3)C(=C)C4O)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]2[C@H](C[C@H](C3)C(=C)[C@H]4O)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
