3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
4.0134 0.8101 -0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 2.7632 -1.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8521 -0.1467 1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 0.9742 0.1603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6158 0.2536 -0.8459 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8520 0.6831 -1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3000 1.3544 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3914 -0.3386 0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4473 -0.5160 -0.4773 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9018 1.7749 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 0.8525 0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5839 1.4116 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0175 1.7720 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5873 0.2177 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -1.5758 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 0.4051 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -0.2470 2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -0.2519 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -0.7795 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -1.1847 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2753 2.7935 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -1.3697 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8321 1.8256 0.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0201 -1.3327 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 -3.0180 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 -1.4803 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 1.4422 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 1.8927 2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 0.0785 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9297 -0.9432 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3477 -2.2858 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5311 -2.6192 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5684 -3.2158 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7869 1.6167 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 -1.1976 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 2.8399 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 1.7271 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8245 -0.0451 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 0.4726 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0232 2.1767 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 2.2801 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 -0.7149 -2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3811 1.0331 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 1.1390 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 -0.5453 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1863 -0.3252 2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 0.7234 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 -0.4505 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 -1.3842 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -1.2242 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 -1.6122 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -1.8885 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 2.8832 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 3.1321 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 3.5317 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 -2.1759 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 2.8374 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -1.1382 3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 -2.3048 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 -3.2959 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 -3.1447 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -3.7499 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4316 -1.7289 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -2.1799 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1763 -0.4771 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4798 3.4436 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 2.1674 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3331 1.5380 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 2.5195 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 2.3569 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7274 0.9071 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 -0.1009 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7872 -0.0507 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8313 -0.7672 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 -2.4840 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -3.6590 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3010 -1.9833 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8811 -4.2218 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 -3.0027 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 66 1 0 0 0 0
3 22 1 0 0 0 0
3 72 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 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 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 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 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 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 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 2 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol
4.2 InChl
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-13-15-28(7)22-14-16-30-23(11-12-24(31)26(30,4)5)29(22,25(32)33-30)18-17-27(21,28)6/h8-9,14,16,20-25,31-32H,1,10-13,15,17-18H2,2-7H3/b9-8+/t20-,21-,22+,23+,24+,25?,27-,28+,29+,30-/m1/s1
4.3 InChlKey
SOYAGUJRHLJJFJ-CVTZWTNASA-N
4.4 Canonical SMILES
CC(CC=CC(=C)C)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(=C)C)[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)OC4O)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
