3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
7.9934 1.2170 0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 2.5108 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 2.1464 1.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 0.3538 0.0075 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8085 0.5401 0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1106 0.8170 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6971 -1.0800 -0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6990 -0.6989 0.3160 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2498 -1.2021 0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3782 1.4120 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -0.0122 -0.1476 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3784 1.7457 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 -2.1455 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 -1.9897 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 1.2746 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1654 -0.4436 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0453 -0.4712 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5437 -2.4116 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7921 2.0466 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7148 0.8350 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0245 -1.9916 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 -1.3247 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 0.2059 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0716 -1.6401 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2451 -0.2952 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 0.2352 -0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5424 -0.4149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 1.7088 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 0.2346 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0490 -0.4224 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8296 0.2033 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4717 -1.4901 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7276 1.3338 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6636 -0.7871 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 0.1402 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 1.8464 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 -1.2822 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 -0.8325 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 2.4108 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 1.4317 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 1.5454 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 2.6450 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -3.1447 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 -2.0811 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -2.8592 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -2.0050 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 1.3509 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 2.1560 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -0.3331 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -3.3317 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 -2.6302 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7740 2.3865 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 2.8892 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8449 0.6168 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 -2.2563 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.5322 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8727 -0.5567 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -2.2942 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -1.2675 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 1.0588 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 0.4321 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 -0.6676 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1226 -1.4316 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8011 -2.5483 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0062 -1.8586 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2819 -0.1661 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6839 0.5682 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -1.1833 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 0.1453 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 1.9754 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 -0.3370 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 -1.4834 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7858 1.3061 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 0.1668 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 3.4602 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1004 0.6375 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4142 -1.9815 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 -1.8967 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4927 0.9567 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2386 1.8293 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1452 2.0953 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0503 -1.6277 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0740 -0.2936 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5084 -1.1866 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 70 1 0 0 0 0
2 28 1 0 0 0 0
2 75 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 37 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 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
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 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
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 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
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-6-methyl-5-methylideneheptanoic acid
4.2 InChl
InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(26(33)34)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1
4.3 InChlKey
TZRLDIJWYDXJHB-BEBSAZIKSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C(=O)O
4.5 lsomeric SMILES
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)C(=O)O
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
