3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
6.2441 -0.6025 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -2.5157 0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 -0.3914 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 4.5642 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 3.4644 1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4466 -0.9636 1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 -3.8724 2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 -0.1497 0.0531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5302 0.0508 -1.2888 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7742 0.0986 -0.4001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3823 -0.8197 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -0.2707 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 0.8384 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -0.5900 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 0.0583 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 -0.1852 0.3332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7588 0.6740 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -0.3650 0.5426 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8220 -0.4099 -1.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1900 -1.5912 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 1.5019 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 -0.8875 -2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -1.3977 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 1.0371 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2491 -0.0921 -0.0596 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2795 -0.8764 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 -1.4056 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 0.3166 1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 2.2716 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4683 1.3933 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3441 -2.3978 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1197 -0.3152 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8926 1.6108 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 3.4739 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5607 -0.3316 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8754 0.7904 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -3.7046 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3089 0.9913 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 -4.7899 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5884 5.7895 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 1.1790 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 -0.5593 -3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 -1.8830 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 1.8708 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 0.7220 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -1.5541 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 0.0470 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 1.6653 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 0.0453 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 -1.4471 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 0.5183 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -2.3427 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -1.9203 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 -1.6575 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5594 1.8854 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 2.2183 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 1.5377 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 -0.1382 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 -1.7288 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 -1.5110 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -2.4103 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 1.2292 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 0.9241 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3722 -0.6533 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 -1.6143 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 -1.2285 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 1.3734 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 0.2703 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 -0.1893 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 2.1807 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 2.5214 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 2.0091 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 1.7577 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3943 -2.6891 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 -2.8835 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 -2.8792 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1672 -0.6222 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 0.7808 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7644 -0.6451 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 -0.6714 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1174 2.4699 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9223 1.1660 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4395 1.8500 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6923 0.1068 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -4.9487 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 -5.7196 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -4.5180 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 6.5749 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0867 6.0604 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6679 5.6972 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 35 1 0 0 0 0
2 27 1 0 0 0 0
2 37 1 0 0 0 0
3 26 1 0 0 0 0
3 80 1 0 0 0 0
4 34 1 0 0 0 0
4 40 1 0 0 0 0
5 34 2 0 0 0 0
6 35 2 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 41 1 0 0 0 0
11 14 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 27 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 29 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 30 1 0 0 0 0
25 64 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 34 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 33 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 36 2 0 0 0 0
33 81 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
4.2 InChl
InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23+,26+,27-,31+,32-,33-/m0/s1
4.3 InChlKey
YIMPDIICGCPBOQ-YPVQYYOHSA-N
4.4 Canonical SMILES
CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@H]([C@@]4(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)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
