3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
4.6926 -0.1146 -1.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5160 1.9257 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3790 1.5954 0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 0.2963 -0.8364 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4667 -1.2057 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7867 -1.1737 -0.6767 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5818 -0.2382 -0.5031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3627 0.6083 0.3291 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5297 -0.3432 -0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2835 1.3579 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -0.5741 0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0589 1.2005 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 -2.5320 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 0.2931 -2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8664 -0.0535 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 -2.1200 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 2.0917 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 -2.1633 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 -1.7945 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -0.9129 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -0.5318 -2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1976 1.4695 0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1853 -0.0837 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0374 2.3182 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 -0.5209 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0563 -0.8139 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 -0.9272 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 1.4088 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -0.5266 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 -0.1586 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0932 0.2561 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1425 -0.6627 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1740 0.1989 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2423 2.4312 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 -1.5341 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9681 0.3399 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 1.3345 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 2.3751 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -0.1611 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 1.5281 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 1.9072 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 -3.2631 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -3.0121 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 -0.3859 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 1.2879 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4106 -2.6435 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0778 -2.4463 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9591 2.6677 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 2.5189 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5450 -3.2107 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7937 -2.5652 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 0.1301 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -1.5324 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -1.1457 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -1.4848 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 -0.5597 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 0.2549 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0826 1.6599 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 -0.2077 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 3.3817 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 2.1039 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -0.1228 2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 -0.1976 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7254 -1.6123 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1784 -0.5629 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9956 -0.5614 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9376 -1.8997 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3158 -0.8668 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 -1.9850 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 1.6223 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 1.7586 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 2.0310 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 2.8643 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 -0.5692 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5498 -0.1511 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9894 -1.7109 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1223 -0.5897 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1519 -0.3669 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0642 -0.8232 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4494 0.8409 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1568 0.5595 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5902 3.4632 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 2.3719 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5128 2.2676 1.2347 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 73 1 0 0 0 0
3 31 1 0 0 0 0
3 34 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 35 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 36 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 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 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 46 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 2 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 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)-8-[(E,2R)-6-methoxy-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/C31H50O3/c1-21(10-9-15-26(2,3)33-8)22-13-16-29(7)23-14-17-31-24(11-12-25(32)27(31,4)5)30(23,20-34-31)19-18-28(22,29)6/h9,14-15,17,21-25,32H,10-13,16,18-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30+,31-/m1/s1
4.3 InChlKey
VQRZZBXVRJGWRS-VHZLPNKGSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)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)OC)[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
