3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
4.3390 -1.0205 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 -2.6794 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 0.8233 -1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5660 -0.8655 -1.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 -0.3473 -0.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0275 -0.2459 1.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3686 -0.9381 0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9829 -0.3523 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9378 0.8506 -0.2467 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1039 0.0873 0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9313 -0.1013 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 0.1875 0.6103 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4305 0.4504 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 -1.3133 -1.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7911 -0.9282 2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 0.9463 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 -0.4691 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 1.6840 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 -0.9965 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 -0.5557 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 1.2153 1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -1.8124 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7639 1.7177 -0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5884 -0.0555 -0.1261 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5955 2.5434 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 1.9893 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6130 0.0541 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7726 0.0239 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 0.9459 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 -3.5397 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1019 -0.2458 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1348 0.6109 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4957 0.4052 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7468 1.4875 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5780 0.4436 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1309 -1.9924 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 1.5517 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 0.5505 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -1.0542 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 1.2722 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 1.5166 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 0.3847 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -1.1044 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 -0.6523 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 -2.0206 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 -1.3681 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 0.2386 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 2.3401 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 1.0489 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 -1.4642 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 -0.6942 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5971 1.6446 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 1.2513 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 1.9092 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -2.4223 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 -2.3602 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 -1.8078 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 2.3818 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 -1.0609 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 3.0270 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 3.3481 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 1.5129 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 2.5936 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0733 2.6746 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4719 -0.4293 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5295 0.6517 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7934 -0.7345 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 1.0063 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7008 -0.7247 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0436 0.7397 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 0.8960 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 1.9765 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4282 1.3606 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 -3.3048 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 -3.4746 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 -4.5671 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2039 -1.2010 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9976 1.5561 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7225 1.3474 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7189 2.4936 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9994 1.4353 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5712 0.2819 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5893 1.4002 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4281 -0.3588 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4521 -0.9571 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 23 1 0 0 0 0
3 73 1 0 0 0 0
4 33 1 0 0 0 0
4 85 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 19 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 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 24 1 0 0 0 0
12 40 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
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 29 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
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 31 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 32 2 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 78 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 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,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-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/C31H50O4/c1-20(10-9-15-26(2,3)33)21-13-16-29(7)22-14-17-31-23(11-12-24(32)27(31,4)5)30(22,25(34-8)35-31)19-18-28(21,29)6/h9,14-15,17,20-25,32-33H,10-13,16,18-19H2,1-8H3/b15-9+/t20-,21-,22+,23+,24+,25-,28-,29+,30+,31-/m1/s1
4.3 InChlKey
LZKVXEZYUAJCDF-DPMLMZFUSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4OC)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)O[C@H]4OC)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
