3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
5.9937 -0.1033 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5815 -0.6695 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -2.2551 2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5735 -2.9362 0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 1.3059 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9106 0.1680 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3783 0.7329 0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4839 0.3770 -0.8814 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0658 0.7387 0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5600 -0.1117 -0.8591 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4074 1.0161 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0398 0.0743 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 1.7454 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3783 1.9977 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 1.8794 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 0.7182 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 -0.2723 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -0.9775 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 1.4913 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8765 0.5429 0.0877 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9856 -1.5583 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 2.5638 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 -0.3543 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5016 -1.7117 -0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1542 -0.6525 0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3031 -0.3575 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 1.4279 -1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 -1.0206 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2998 -0.5651 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 2.2120 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 0.8132 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3379 1.8977 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -1.4440 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0261 -3.0775 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1599 -1.8845 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6517 -1.7509 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -0.7042 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 -0.0832 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 -0.0399 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 0.9763 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 2.6468 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7946 2.2592 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 2.8742 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 2.2212 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2577 2.7556 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3803 0.4019 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 -1.2631 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -1.7904 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8217 -1.2109 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 2.3574 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 0.7234 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 1.3797 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 -1.9249 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -2.2135 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 2.9063 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 2.3972 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 3.4231 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 -0.8070 -2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 0.0523 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6523 -1.1938 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 -0.7956 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 -1.4160 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 2.4424 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7854 1.2270 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 1.4491 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 -0.3795 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 -2.0326 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3778 -0.7495 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 -0.3686 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0739 1.9481 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 3.0738 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 2.5363 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1054 0.6394 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 1.8018 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 0.0688 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3952 1.9511 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3244 1.8170 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8886 2.8568 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 -3.2128 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 -3.8819 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0770 -3.2067 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9887 -1.0534 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1102 -2.7260 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9575 -1.4071 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
2 35 1 0 0 0 0
3 33 2 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 39 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 23 2 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 25 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 28 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 29 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 29 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 28 1 0 0 0 0
25 62 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 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl] acetate
4.2 InChl
InChI=1S/C32H48O4/c1-19(33)35-24-12-13-30(6)22(27(24,2)3)11-14-32(8)23(30)10-9-20-21-17-28(4)18-25(36-26(28)34)29(21,5)15-16-31(20,32)7/h9,21-25H,10-18H2,1-8H3/t21-,22-,23+,24-,25-,28-,29+,30-,31+,32+/m0/s1
4.3 InChlKey
KCKCIDCRXAOGCM-KXWOPETLSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)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
