3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.1414 0.6574 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 -1.0219 1.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2314 -0.0682 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -0.8585 -0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4130 0.3307 0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4981 -1.0774 0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6757 0.8307 -0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7022 -0.3441 -0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8340 0.3334 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7489 1.2895 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 -2.0252 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -1.5697 0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0543 0.0906 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0701 -1.6297 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 2.0463 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6218 1.3713 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8540 -0.5929 0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6708 -0.5306 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 2.4964 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 -3.0434 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8753 0.3877 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 -1.0345 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 1.0607 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 -0.4167 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0966 -1.0869 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2780 -0.0209 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 0.8962 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0629 1.1112 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0756 -0.0245 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7203 2.4430 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 -0.0112 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -1.6980 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 1.1535 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 -0.6113 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8518 0.3259 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 1.8229 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 2.0419 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9370 -2.3517 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 -2.8923 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8205 -1.4501 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -1.5083 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 -2.4743 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 2.8833 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 1.8175 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 1.7609 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 0.2354 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 -0.1704 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -1.4263 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 3.3364 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 2.8918 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 -3.2605 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -3.3494 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 -3.6651 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 1.1573 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 0.7398 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5788 -0.5038 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -1.8672 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 1.9629 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 0.7373 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -1.2754 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7777 -0.3845 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 -0.6359 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7926 -1.9174 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 1.7440 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 0.9355 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7661 1.1624 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0079 0.2130 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7005 -0.9584 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3174 -0.2007 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0534 2.4465 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5919 2.6365 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 3.2738 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 26 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 2 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,6R,7S,8R,9S,12S,13R,18R)-6-hydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-en-16-one
4.2 InChl
InChI=1S/C27H42O3/c1-16(2)8-13-27(29)17(3)24-23(30-27)15-22-20-7-6-18-14-19(28)9-11-25(18,4)21(20)10-12-26(22,24)5/h9,11,16-18,20-24,29H,6-8,10,12-15H2,1-5H3/t17-,18+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
4.3 InChlKey
JMXOLUGCTHVZRO-UTHWKXIRSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C=CC(=O)C5)C)C)O[C@@]1(CCC(C)C)O
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
