3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
6.7881 -2.5150 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 3.5068 -0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6366 3.3393 1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7159 -0.3818 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 0.0016 -0.0991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3949 -0.0130 -0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1238 -1.3521 -0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6521 0.3018 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -1.2261 0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9962 0.0495 0.0200 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2360 1.1886 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -1.2889 0.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2985 1.3011 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -2.4661 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 1.1595 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 -0.1659 0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3392 -2.5483 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 -2.3291 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 -1.6863 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -1.2690 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 0.1490 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4385 -1.3198 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 0.6659 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1490 1.7663 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 0.3736 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7324 -1.3446 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 2.1573 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4139 -1.3030 -2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 2.9335 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 1.1755 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4042 0.8268 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4550 0.3095 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5153 -0.0786 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6833 0.0818 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -1.6452 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 1.3180 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 -0.4250 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 1.1690 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 2.1361 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 -1.3463 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 2.1832 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 1.5414 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1987 -2.2907 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -3.4290 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 1.9725 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 0.8385 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 0.0575 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -2.7046 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8865 -3.4327 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 -2.6392 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 -3.2355 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 -1.9236 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -2.0949 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -2.2670 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 -0.5665 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -1.0585 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5051 1.0476 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -0.7057 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 0.2015 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 0.4361 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9303 1.0763 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 2.1486 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1707 -0.6941 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 0.5824 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6007 -1.3476 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8134 -0.4757 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 2.8004 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 2.4216 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 2.4734 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 -1.3135 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -1.3008 -2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 1.0309 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 2.2480 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6299 -2.4880 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2232 4.2704 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5036 1.0569 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8669 -1.1112 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2109 0.5746 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5495 -0.0252 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6201 0.3578 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 74 1 0 0 0 0
2 29 1 0 0 0 0
2 75 1 0 0 0 0
3 29 2 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 24 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 26 1 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 2 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
4.2 InChl
InChI=1S/C30H46O4/c1-20(17-31)7-6-8-21(2)23-11-13-28(5)25-10-9-24(22(3)18-32)29(14-12-26(33)34)19-30(25,29)16-15-27(23,28)4/h7,17,21,23-25,32H,3,6,8-16,18-19H2,1-2,4-5H3,(H,33,34)/b20-7+/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
IOFXIXOKOAYADV-ICQJXUMVSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)CO)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)CO)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
