3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 90 0 1 0 0 0 0 0999 V2000
2.9937 -0.0987 3.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 -1.4981 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -3.0671 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 -2.6384 0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -2.0303 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 0.0146 0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2464 0.5585 1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3391 -0.5475 0.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3153 1.3446 2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 0.5316 1.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2734 -1.0148 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 1.2808 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -0.8614 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6714 0.6125 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 1.1335 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3158 -0.5346 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 1.2119 -0.9196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0967 -0.4566 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 2.0840 0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4286 2.4349 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 3.0993 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -1.3025 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 0.0980 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 2.0566 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 -1.9375 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9311 2.8035 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0539 -1.5878 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3468 -0.7725 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 4.1895 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 -0.4299 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1427 2.2383 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -1.8674 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 0.8343 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 -0.5668 -2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 2.1418 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4303 0.7467 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4734 -3.7260 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6400 -4.4768 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -1.4833 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 1.4780 3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 2.3442 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4336 1.2079 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -1.9540 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -1.2656 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 0.0344 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 1.8452 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.7226 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 0.7121 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 -1.1338 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9993 -1.2319 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 -0.0663 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 -0.9482 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 1.4465 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 2.9097 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 3.5671 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 3.9070 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 -2.2190 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 -0.5568 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 -0.5197 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 0.5252 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 0.6015 3.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 2.9181 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 2.4084 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 1.4585 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8211 -1.8738 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 -2.4747 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8237 -0.2421 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 -1.2712 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 4.8974 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 4.2625 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 4.5489 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -2.1921 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 2.7758 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2991 1.2516 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 0.9229 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0912 0.2257 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4141 -1.4860 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7548 2.2124 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9423 3.0047 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4726 2.2320 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1295 0.6845 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5848 -0.1344 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6956 1.6286 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4430 -3.3359 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -4.3992 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6753 -4.8576 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0227 -3.8119 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3297 -5.3172 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 61 1 0 0 0 0
2 25 1 0 0 0 0
2 72 1 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 37 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
11 18 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
19 53 1 0 0 0 0
20 21 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
22 27 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 30 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 32 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 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 34 2 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 38 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
4.2 InChl
InChI=1S/C33H50O5/c1-10-38-28(35)16-17-31(7)24(21(4)5)13-14-26-25(31)15-18-32(8)29(27(34)19-33(26,32)9)23(30(36)37)12-11-22(6)20(2)3/h14-15,20,23-24,27,29,34H,4,6,10-13,16-19H2,1-3,5,7-9H3,(H,36,37)/t23-,24+,27-,29+,31+,32-,33+/m1/s1
4.3 InChlKey
RKZGUCXRSIGYMA-QSZXRLQHSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1(C(CC=C2C1=CCC3(C2(CC(C3C(CCC(=C)C(C)C)C(=O)O)O)C)C)C(=C)C)C
4.5 lsomeric SMILES
CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 茯苓皮 |
Indian Bread peel |
Exodermis Poria |
7. 相关靶点
8. 相关疾病
