3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-3.6982 -0.3169 1.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 0.2511 -2.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2523 -2.1823 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1692 -1.6849 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 -0.6313 0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6364 0.0434 -1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 -0.0831 -0.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8218 1.1331 -0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0582 0.4475 -0.7908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5216 0.9358 0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2675 -0.2653 -0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0429 -1.2685 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 2.2971 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 1.9765 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 -1.5374 -0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2592 -0.4452 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -0.4845 0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1494 -0.3413 -0.0658 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3709 2.2133 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 0.8536 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 2.0282 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -1.5099 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -1.0063 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5625 0.2215 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 -1.5212 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 1.0160 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5208 -0.1388 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 1.2979 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 0.7168 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 0.0316 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 -1.0612 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 -2.1767 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 3.2621 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 2.3503 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 2.3031 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 2.5494 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 -2.2635 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 -1.4822 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 0.1930 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 3.0364 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 2.5202 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 1.8732 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 2.9578 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2339 -1.2759 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 -2.5232 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -0.6998 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 -0.9050 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 -0.4626 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 -2.0693 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 0.2809 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6505 1.2077 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -3.0096 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 -2.1328 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -2.1939 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 -1.8711 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.9823 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7359 -1.3300 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 46 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 18 1 0 0 0 0
4 53 1 0 0 0 0
5 24 1 0 0 0 0
5 57 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 26 2 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 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 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R,9S,11S,12S,13R)-5,6,11-trihydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
4.2 InChl
InChI=1S/C21H30O6/c1-18-6-4-13(23)8-12(18)2-3-14-15-5-7-20(25)19(15,9-16(24)17(14)18)11-27-21(20,26)10-22/h8,14-17,22,24-26H,2-7,9-11H2,1H3/t14-,15-,16-,17+,18-,19+,20+,21?/m0/s1
4.3 InChlKey
TZHBCIMMSKGBFX-QJUCYEIZSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC45C3CCC4(C(OC5)(CO)O)O)O
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@@]45[C@H]3CC[C@@]4(C(OC5)(CO)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
