3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
4.2802 -1.0075 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 0.5425 -1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 3.1666 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.0215 -0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3006 -0.7742 0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2022 -1.1885 1.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0397 -1.5967 -0.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5431 0.3995 -0.5134 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6951 0.2777 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0399 -1.5079 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 -1.2016 0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4662 -1.2019 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -1.1529 2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -1.8409 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 1.4248 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 -1.2250 1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 0.7473 -1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 -0.5378 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 0.1127 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 0.7766 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -3.1495 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 1.6602 -1.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5946 -2.0469 -0.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0028 1.9103 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2101 2.7558 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0329 1.0694 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 -1.5445 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 -2.0292 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2618 -0.1266 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 0.8501 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8890 2.2939 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 2.6657 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 2.5003 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 -2.2555 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 1.1958 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 -2.5973 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 -1.1344 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 -0.1659 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 -0.1462 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 -1.7541 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -0.4298 3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 -2.1264 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1753 -2.7644 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -2.1165 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0756 -2.1356 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 -0.3722 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 1.0073 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -0.1139 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 -0.6535 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 0.4960 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 1.1421 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 1.3058 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 1.1289 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 -3.5331 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 -3.4948 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 -3.6712 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8755 2.5210 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -3.0895 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3483 2.0369 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 2.8384 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9050 3.5824 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2472 3.0249 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 2.7084 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4756 0.1200 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8002 1.8437 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8203 0.9909 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1358 -1.6676 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -2.1818 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1469 -1.0404 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3503 -2.3226 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 -2.7669 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 0.7696 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1949 0.0600 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6684 0.6068 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4077 2.5736 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0622 2.0325 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 3.7108 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 2.3036 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 1.8967 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 3.5506 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 4.0809 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
2 72 1 0 0 0 0
3 31 1 0 0 0 0
3 81 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 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 24 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 2 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
4.2 InChl
InChI=1S/C30H48O3/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)22-13-16-30-23(10-11-24(31)26(30,4)5)29(22,19-33-30)18-17-27(21,28)6/h8,13-14,16,20-24,31-32H,9-12,15,17-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29+,30-/m1/s1
4.3 InChlKey
GDWGKJJMMBZZDX-ITPHIMIFSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)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
