3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
3.0675 3.5705 -0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -0.5073 1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4904 -0.7026 -1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 -1.3269 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6179 0.9630 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -0.8409 -1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 -2.7401 1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 -2.9699 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 -1.4063 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6802 0.7151 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3647 3.2853 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 3.3265 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 1.3892 -0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8020 0.9038 0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4918 2.0494 1.6239 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2864 2.9215 -0.6358 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7144 3.3059 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 0.7483 -1.9991 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3650 -0.4649 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 2.0461 2.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 -0.6699 -2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 0.7315 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 -1.7136 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2847 -2.3714 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8846 -1.6224 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -1.8986 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -1.7066 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 -2.4373 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5310 -0.3807 -0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0270 -0.1455 -0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3234 0.8908 -0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9393 -1.1838 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7529 2.0920 0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2377 2.1858 0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2705 -1.0412 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 3.3067 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -3.5352 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -4.7665 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9829 1.2326 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8847 0.8768 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 2.0123 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 3.2529 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 4.1613 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 3.5674 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 1.3766 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 -1.2576 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8212 -0.6598 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 2.0260 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 2.9426 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1367 1.1765 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 -0.9482 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -1.4005 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 0.3972 -3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 1.7225 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4794 0.0450 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 3.2832 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -3.3808 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -2.0410 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 -0.5655 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7728 -0.7484 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 0.0400 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3491 1.0806 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9999 2.0043 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -0.3590 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9861 2.3739 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -0.6181 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 3.1436 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0355 4.2841 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -3.5730 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7073 -1.0974 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1525 1.5430 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1449 3.3755 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 -5.3163 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -4.5598 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 -5.4241 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 2.4516 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 56 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 34 1 0 0 0 0
6 32 1 0 0 0 0
6 35 1 0 0 0 0
7 23 2 0 0 0 0
8 26 2 0 0 0 0
9 29 1 0 0 0 0
9 70 1 0 0 0 0
10 31 1 0 0 0 0
10 71 1 0 0 0 0
11 33 1 0 0 0 0
11 72 1 0 0 0 0
12 36 1 0 0 0 0
12 76 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 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
22 55 1 0 0 0 0
23 25 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
27 35 2 0 0 0 0
28 32 1 0 0 0 0
28 37 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
34 36 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6S,7S,9S,10R,15S,16E,17S)-16-ethylidene-7-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione
4.2 InChl
InChI=1S/C26H38O12/c1-4-13-14-6-19(29)34-9-15-11(2)5-17(28)20(15)12(3)8-35-24(33)16(14)10-36-25(13)38-26-23(32)22(31)21(30)18(7-27)37-26/h4,10-12,14-15,17-18,20-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12-,14-,15+,17-,18+,20-,21+,22-,23+,25-,26-/m0/s1
4.3 InChlKey
AJSGWOXJRVVHLI-KUNQWTTOSA-N
4.4 Canonical SMILES
CC=C1C2CC(=O)OCC3C(CC(C3C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)O)C
4.5 lsomeric SMILES
C/C=C/1\[C@@H]2CC(=O)OC[C@@H]3[C@H](C[C@@H]([C@H]3[C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)C
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
