3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-2.3362 -0.3269 -2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 -1.5842 1.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 1.4245 -1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -0.4600 0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 -0.4159 0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 3.1210 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 4.5974 1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 -2.5896 3.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 -1.3885 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 -1.1074 -0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6707 0.2573 -0.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7005 1.5266 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9103 -2.2866 0.0014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8824 0.1785 -1.1575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3828 -1.3172 -0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7299 1.1598 0.3439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1655 -1.1038 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 -2.2684 -0.5518 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2989 -0.1090 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9364 -0.8380 -0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2415 2.6577 0.7043 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8396 -2.3432 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 2.0974 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 2.3917 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 3.9013 0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3186 -3.2302 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 -2.2126 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 3.6156 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 2.2523 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 -1.0988 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -1.4038 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 -2.2439 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -0.8608 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8957 0.0076 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9983 0.2465 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 -3.2233 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -2.2050 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 0.8904 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -2.1066 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -0.6559 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -2.6423 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 0.0921 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 -0.8537 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 2.2533 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 -3.3192 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 -1.5812 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 2.4030 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 1.3865 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 2.9847 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 4.5968 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -3.2581 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 -4.2474 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -2.9405 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4244 1.2628 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 4.4766 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7314 -0.3968 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 3.5221 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 1.8438 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 1.6171 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 3.2169 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0451 5.4209 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 -3.2063 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -1.7392 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 -2.4446 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7663 -1.0616 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3650 -0.5451 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5242 0.8765 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9358 0.3951 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 54 1 0 0 0 0
4 19 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 56 1 0 0 0 0
6 21 1 0 0 0 0
6 57 1 0 0 0 0
7 25 1 0 0 0 0
7 61 1 0 0 0 0
8 27 2 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 27 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 28 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
28 55 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4R,5R,6R,7S,11S,12R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C25H34O9/c1-6-10(2)21(30)34-17-16-11(3)7-14(26)19(29)23(16,5)22-24-9-32-25(22,31)18(28)12(4)13(24)8-15(27)33-20(17)24/h6-7,12-14,16-20,22,26,28-29,31H,8-9H2,1-5H3/b10-6-/t12-,13+,14+,16-,17-,18-,19-,20-,22-,23-,24-,25+/m1/s1
4.3 InChlKey
NMMILYGYICKSOQ-HHLMMFKLSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H]2C(=C[C@@H]([C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)C[C@H]4[C@H]([C@H]([C@@]3(OC5)O)O)C)C)O)O)C
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
