3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 82 0 1 0 0 0 0 0999 V2000
0.8040 1.4636 -2.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 -1.4302 -2.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1173 1.1647 1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 3.6297 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 -4.1373 1.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 1.2811 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 1.5953 -0.0047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4684 -0.6456 -1.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4596 0.2216 0.2412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9873 -0.6550 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 0.8924 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -1.6196 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 0.9420 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 -0.6297 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 0.7339 2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 2.6027 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 0.8709 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 3.0776 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 0.0715 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -2.9790 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 3.8427 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 0.1253 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -0.1583 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 -4.0221 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 5.2810 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 3.8018 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6822 -0.8339 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -5.3934 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -3.6334 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 -0.9410 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 -1.8601 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 -0.5819 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 -0.7805 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8510 -1.8957 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5957 0.5988 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6889 -0.4986 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3949 -0.2678 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -1.6720 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 -1.2642 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -1.7708 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -0.2076 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 1.4442 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7060 0.5650 2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 2.3897 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 3.1565 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4589 3.2675 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 1.4235 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 1.6066 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 -2.9494 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -3.3483 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 3.3791 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -0.0525 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 1.1377 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 -0.3711 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1576 -1.8003 -3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 5.8167 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 5.3233 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 5.8274 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 4.8131 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 3.3783 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 3.2572 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -5.7200 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 -5.3765 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -6.1591 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 -2.7470 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 -4.4307 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5889 -3.4448 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8081 -1.9630 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -4.8085 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6653 -1.5550 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4897 -1.9919 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 -2.8308 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8828 -1.5367 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7690 -0.0407 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -0.0205 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9186 -1.8480 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4811 -2.8766 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 -1.8268 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 0.6451 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 1.3987 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5187 0.8264 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 1 0 0 0 0
2 55 1 0 0 0 0
3 13 2 0 0 0 0
4 18 2 0 0 0 0
5 24 1 0 0 0 0
5 69 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
14 19 2 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
22 30 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 33 2 0 0 0 0
30 68 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5R,7R)-4-hydroxy-5-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
4.2 InChl
InChI=1S/C30H46O5/c1-18(2)11-13-21-17-29(16-15-27(7,8)35)24(32)22(14-12-19(3)4)25(33)30(26(29)34,28(21,9)10)23(31)20(5)6/h11-12,20-21,32,35H,13-17H2,1-10H3/t21-,29-,30-/m1/s1
4.3 InChlKey
JSJFXLAKQGYUJS-SCEOJTAYSA-N
4.4 Canonical SMILES
CC(C)C(=O)[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C2(C)C)CC=C(C)C)CCC(C)(C)O)O)CC=C(C)C
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
