3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
1.6959 -0.0742 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 0.0743 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -0.0001 -0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 -0.5361 0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1643 0.5363 0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1876 -0.3149 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 0.3148 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 1.0208 -0.8156 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4820 -1.0210 -0.8155 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0262 0.5524 -1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0262 -0.5525 -1.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8056 -0.5022 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8056 0.5021 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2934 0.7734 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -0.7732 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5480 1.8350 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -1.8349 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 1.5149 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 -1.5150 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 0.7682 -0.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8910 -0.7682 -0.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3386 -1.7800 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 1.7801 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6588 -0.1528 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1968 -1.4003 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 0.1529 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 1.4001 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 1.5409 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9344 -1.5412 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 0.0854 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -0.0856 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 -1.4769 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5531 1.4768 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 0.7347 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 1.0011 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -0.7344 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 -1.0008 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8383 2.6609 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 2.2851 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8384 -2.6609 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5388 -2.2849 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 2.4620 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 1.7546 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 -2.4621 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 -1.7549 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 1.4738 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 -1.4738 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 -1.8317 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -2.6893 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 -1.7902 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5687 1.8319 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 2.6895 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3143 1.7905 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8176 0.5364 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0755 -1.1159 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2654 0.2124 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 -1.6873 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7770 -1.0594 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -2.3203 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2652 -0.2125 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8176 -0.5361 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0755 1.1160 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7768 1.0589 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 2.3201 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 1.6870 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]-3-oxatricyclo[5.2.1.02,6]decane
4.2 InChl
InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m0/s1
4.3 InChlKey
VUDXCBLBKXFCNA-VFQSMPPFSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C3C2CC(O3)OC4CC5C6CCC(C5O4)(C6(C)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H](C1(C)C)[C@H]3[C@@H]2O[C@@H](C3)O[C@@H]4C[C@H]5[C@H]6CC[C@@]([C@H]5O4)(C6(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
