3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
1.3363 2.2299 -0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 0.8225 1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 0.6455 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 2.6573 -2.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 0.0028 -0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 -1.6420 1.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 1.8553 3.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -0.0412 -2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 -3.4181 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 0.4681 -0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8233 1.0946 0.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0481 0.2804 0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7859 2.0004 -0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2114 0.1674 -0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9695 -0.5075 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 1.5500 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 0.2228 -2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -1.3945 -0.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4482 -1.9566 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 1.4437 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -2.3540 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 0.9960 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1639 -2.5425 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 0.3722 0.3605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4429 0.4718 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 2.0032 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 -3.2729 -1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1797 2.3474 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 1.0478 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 -2.6859 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 -2.8640 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8708 -0.7288 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 2.4083 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 0.2876 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6834 -0.1805 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 -0.5654 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 0.9556 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -0.7537 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 0.3405 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 -1.7108 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 -2.0545 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 -2.6449 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 -3.3330 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 3.5733 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8535 -0.3396 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 2.1173 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 2.2943 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -3.9401 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 -2.6773 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -3.9069 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 2.5257 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 2.4673 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 3.1233 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 1.5143 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0407 1.8187 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9845 0.3204 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -3.0781 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 -1.9618 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -3.7048 3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 20 2 0 0 0 0
8 25 2 0 0 0 0
9 30 2 0 0 0 0
10 12 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 16 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 26 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
23 43 1 0 0 0 0
24 29 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,4Z,8S,9R,14S)-3-acetyloxy-14-hydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
4.2 InChl
InChI=1S/C22H28O9/c1-10-8-7-9-20(5)17-22(31-18(20)25,11(2)16(24)29-17)15(14(10)27-13(4)23)28-19(26)21(6)12(3)30-21/h8,12,14-15,17-18,25H,2,7,9H2,1,3-6H3/b10-8-/t12-,14-,15-,17-,18+,20+,21+,22+/m1/s1
4.3 InChlKey
YGVLSRIHVBQJAI-FJZIFXDLSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2[C@@H](/C(=C\CC[C@]3([C@@H]4[C@@]2(C(=C)C(=O)O4)O[C@@H]3O)C)/C)OC(=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
