3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
1.7492 -1.8368 0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 2.7433 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7187 0.0863 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 0.9250 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 -3.2369 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 -3.6768 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 4.3753 0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 0.2543 1.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7808 1.8584 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -0.0159 -0.8382 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0963 0.4882 -0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3844 -0.4286 -0.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0066 -1.9299 -0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4722 -1.5346 -0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4186 0.4073 -2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 2.0094 -0.5012 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2513 -2.3518 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 0.7957 -0.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5830 1.9220 -2.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1968 -2.9687 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -0.0263 0.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2405 2.5538 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5725 2.0326 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -2.2967 0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9005 -0.2262 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -1.1947 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -4.1488 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -3.5927 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 3.0504 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 -2.9401 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4078 3.9091 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3618 -0.1149 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 1.8091 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -3.1320 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 4.5622 2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 -0.8682 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 2.7383 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 0.3879 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -1.9535 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 -1.8524 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 0.1321 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -0.0362 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 2.2052 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4599 -3.4099 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 -2.2617 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 1.0789 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 2.3474 -3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 0.4296 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3631 3.6424 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4661 2.3677 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0327 -1.8721 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 0.8287 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -0.6497 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 -0.6952 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -0.8479 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 -1.6174 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 -4.9375 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 -4.6174 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -3.8131 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 -2.8368 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 -4.1912 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 -4.2624 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 3.0533 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 3.9005 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 -2.7648 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -3.2855 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 -4.0188 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -2.2676 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 3.9075 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3269 4.7844 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 5.5009 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -1.8006 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3306 -0.2487 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 -1.1151 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 3.2941 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6963 2.1691 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 3.4518 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 30 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 21 1 0 0 0 0
4 33 1 0 0 0 0
5 24 1 0 0 0 0
5 65 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,6S,8S,9R,10S,11S,13S,15S)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C28H40O9/c1-13-18-9-19(34-14(2)29)24-27(8)20(26(6,7)21(33)11-22(27)35-15(3)30)10-23(36-16(4)31)28(24,12-18)25(13)37-17(5)32/h18-25,33H,1,9-12H2,2-8H3/t18-,19+,20-,21+,22+,23+,24+,25+,27+,28+/m1/s1
4.3 InChlKey
VJFGJFZMXPGVNL-HZESDRBQSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@H](C2=C)OC(=O)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
