3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
5.8425 -0.2442 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8235 -2.1031 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 1.1361 0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7806 -0.2458 0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5385 0.9201 -0.0115 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2928 -0.1986 0.8106 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3009 -0.0449 0.6367 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0491 1.1913 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0710 -1.2841 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 -0.4781 0.0565 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6653 2.1208 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 -1.4898 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 2.4000 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 0.8025 -0.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3925 2.1997 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 -1.3287 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 1.9273 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 1.7766 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 -0.8304 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 0.8030 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 -1.6046 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 0.1551 2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 -0.3183 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -1.6974 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 1.7272 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 0.4335 -1.2130 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2473 1.3440 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 -2.3905 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3416 -2.5066 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5088 -2.2560 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 1.6254 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8198 -1.5415 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 0.5712 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 0.1891 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -2.2678 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -1.0110 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 -0.7966 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 1.7670 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 3.0930 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 -2.2091 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 -1.9907 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 3.1418 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5598 2.9445 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5744 2.6340 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 2.9756 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 -2.2272 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 -1.2445 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 1.6708 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 2.8706 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 2.6867 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 2.0744 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 1.1083 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -0.8756 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 -1.8653 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 -0.2619 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2069 0.5361 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 1.6768 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 1.2272 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -0.2102 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 -0.3106 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6471 0.0308 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4046 -0.5234 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 -2.5202 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9100 -1.4645 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 2.5382 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7370 0.9508 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5378 2.1241 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 -0.2074 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 2.1272 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 1.8061 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 0.5679 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -1.7691 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 -3.2470 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 -2.7850 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1029 -2.7380 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 -3.4551 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8512 -2.0188 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 -2.2876 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 -3.3014 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8218 2.3354 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2325 1.2778 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 2.1551 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 32 1 0 0 0 0
2 32 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 37 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 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 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 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 30 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 31 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R,10R,11S,14R,15S,20R,21S)-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one
4.2 InChl
InChI=1S/C30H50O2/c1-20-27(5)12-11-22-28(6,21(27)9-10-24(31)32-20)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
UYYLYVBSUPHXSX-PFTFKKIYSA-N
4.4 Canonical SMILES
CC1C2(CCC3C(C2CCC(=O)O1)(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
4.5 lsomeric SMILES
C[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CCC(=O)O1)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)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
