3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
-4.6483 -1.3348 -1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 -1.4793 -2.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.6199 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2050 0.0052 2.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4942 -0.1642 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 -0.9650 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 2.8876 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -3.3966 -0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -5.0123 -0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -3.9995 1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 -0.9738 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 1.0907 0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7760 -2.1119 -0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5245 -0.1386 -1.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8053 2.1757 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 3.4209 2.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 0.8261 -0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3566 1.4175 -0.9502 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6901 0.5791 -0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0996 -0.7293 -0.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3527 -0.9453 -0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3570 -1.2931 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 2.9267 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 1.3199 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4603 1.0528 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 1.2710 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 -1.2344 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 0.8198 -1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3175 3.2806 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 2.2490 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5263 0.7180 -0.3750 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5186 0.2274 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 1.4626 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 -1.4593 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5219 1.2896 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 2.4456 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -2.8654 -0.5052 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1079 -3.8055 0.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2161 -1.7566 1.3499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4354 -3.1722 0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5656 2.1791 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1477 -0.7902 3.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -1.0483 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 -0.3220 0.6929 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4833 -0.7180 -0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8003 0.0551 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5535 1.5525 -0.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5678 1.8037 0.9538 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2046 3.2793 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 1.3423 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -1.2189 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 -1.5637 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 -0.8945 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -2.3842 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 3.4959 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 3.2985 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 2.4133 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 1.0921 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 1.2017 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 0.6351 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 2.3045 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4944 0.1615 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9876 1.8509 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0979 0.6240 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 3.4641 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 4.2299 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8869 2.5383 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 0.7190 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -1.4742 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 0.6045 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 2.9182 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -2.8305 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -4.0995 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 -1.7836 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -3.1656 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 2.4165 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7847 -0.8952 4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2278 -1.7853 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1236 -0.2958 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 -1.5929 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 -0.0322 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 -3.4412 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 -4.7832 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -3.9880 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 -0.6559 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9969 -0.5575 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4398 -0.3362 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 1.9818 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9857 1.4692 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7178 3.6459 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 3.8908 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1819 -2.2814 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9780 0.1926 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1312 1.8316 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 4.3653 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 32 1 0 0 0 0
4 42 1 0 0 0 0
5 32 2 0 0 0 0
6 34 1 0 0 0 0
6 39 1 0 0 0 0
7 36 1 0 0 0 0
7 41 1 0 0 0 0
8 37 1 0 0 0 0
8 82 1 0 0 0 0
9 38 1 0 0 0 0
9 83 1 0 0 0 0
10 40 1 0 0 0 0
10 84 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 44 1 0 0 0 0
12 48 1 0 0 0 0
13 45 1 0 0 0 0
13 92 1 0 0 0 0
14 46 1 0 0 0 0
14 93 1 0 0 0 0
15 47 1 0 0 0 0
15 94 1 0 0 0 0
16 49 1 0 0 0 0
16 95 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 29 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 31 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 30 2 0 0 0 0
25 32 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 37 1 0 0 0 0
34 69 1 0 0 0 0
35 41 2 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
37 72 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
39 43 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 45 1 0 0 0 0
44 85 1 0 0 0 0
45 46 1 0 0 0 0
45 86 1 0 0 0 0
46 47 1 0 0 0 0
46 87 1 0 0 0 0
47 48 1 0 0 0 0
47 88 1 0 0 0 0
48 49 1 0 0 0 0
48 89 1 0 0 0 0
49 90 1 0 0 0 0
49 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
4.2 InChl
InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1
4.3 InChlKey
RDANOZJKKFLLEO-KBAPQYMASA-N
4.4 Canonical SMILES
CC1(C2CCC=C(C2(C3CC1C(=O)O3)C)C(=O)OC)CC(C4=COC=C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1([C@@H]2CCC=C([C@@]2([C@@H]3C[C@H]1C(=O)O3)C)C(=O)OC)C[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)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
