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
1.7007 -0.0787 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 0.0786 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 -0.5391 -0.7495 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1692 0.5391 -0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1893 -0.3120 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1892 0.3121 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 1.0247 0.8141 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4812 -1.0247 0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0252 0.5559 1.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0252 -0.5559 1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8084 -0.5030 0.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8083 0.5030 0.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2995 0.7669 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2995 -0.7670 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 1.8335 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 -1.8335 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 1.5165 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -1.5166 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8927 0.7661 0.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8927 -0.7661 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3466 -1.7864 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 1.7864 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 -1.3931 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6616 -0.1502 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1965 1.3931 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6616 0.1502 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 1.5488 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 -1.5488 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 0.0926 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -0.0925 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 -1.4762 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 1.4763 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4059 0.9911 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 0.7262 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 -0.9911 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.7262 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 2.2845 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 2.6579 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 -2.2845 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 -2.6580 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 1.7591 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 2.4626 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -1.7591 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 -2.4626 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 1.4692 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 -1.4693 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -2.6933 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 -1.8419 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3237 -1.7981 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2696 2.6932 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 1.8419 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3237 1.7980 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -2.3139 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 -1.0479 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -1.6800 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 -1.1139 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8220 0.5364 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2653 0.2185 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 2.3139 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7734 1.0480 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 1.6800 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0800 1.1139 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 -0.5364 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2654 -0.2184 0.8143 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
(1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-[[(1S,2R,4S,6R,7S)-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-/m1/s1
4.3 InChlKey
VUDXCBLBKXFCNA-FEFNCVQLSA-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
