3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
-4.0517 0.3341 -0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0105 -0.9647 1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 1.9917 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 3.0654 0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 -1.2162 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8559 -3.3152 -0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 -2.4201 0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7129 -0.2664 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 -2.3854 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 -0.2471 -0.9174 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7754 0.6641 -0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2326 0.1598 -0.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2413 0.2503 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 1.5908 -0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4804 2.1701 -0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0436 -1.7488 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 2.5556 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 -0.9536 -0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5401 -2.0395 -0.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9443 -0.0463 -2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7181 -0.8406 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 1.1915 2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -0.1322 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 1.8391 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 -0.2720 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 1.0927 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 -1.1120 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 1.6060 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5814 -0.2172 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -0.5667 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 0.7540 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 3.0349 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1575 1.0230 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7491 -1.2227 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 -3.3561 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 0.2014 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 2.4179 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 -2.3853 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 -2.0701 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 3.5779 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 2.6116 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 -2.0881 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 0.9590 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 -0.7432 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 -0.2221 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 -1.0630 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 -1.7763 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 0.6574 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 1.6302 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 2.0173 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 -0.7889 3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 0.7257 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 -0.7020 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 2.6971 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 2.0942 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 0.9979 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9138 3.9702 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 -3.9713 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4721 -0.2451 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 0.7764 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6269 -0.4555 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4467 3.2887 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5074 3.6869 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9802 3.2635 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 1.3050 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4414 1.7499 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -2.9553 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0361 -3.6361 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 -4.2515 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 57 1 0 0 0 0
5 18 1 0 0 0 0
5 29 1 0 0 0 0
6 19 1 0 0 0 0
6 58 1 0 0 0 0
7 27 1 0 0 0 0
7 35 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 34 1 0 0 0 0
31 33 1 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 65 1 0 0 0 0
33 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,16S,17R,19R,20R)-2,19-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
4.2 InChl
InChI=1S/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4)9-17(28)26(31-7)34-22(2,3)25(23,35-26)16(27)10-24(15,5)33-19(12)13/h15-17,27-28H,8-11H2,1-7H3/t15-,16-,17+,23+,24-,25-,26+/m0/s1
4.3 InChlKey
ALJZEGCNMPANDZ-MVTKERJQSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@@H]([C@]56[C@@]([C@@H]4C3)(C[C@H]([C@](O5)(OC6(C)C)OC)O)C)O)C)OC
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
