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
7.4109 -1.3433 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4269 1.4802 -1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9253 2.1757 0.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 -0.6605 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2103 -0.8138 -0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4535 -1.0921 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 0.7628 0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0770 0.4430 -0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3625 0.8479 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8340 -1.7456 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 -0.3551 0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8493 -2.0158 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 1.8491 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -1.6383 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 1.7219 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 0.2273 0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6490 0.0691 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2109 2.0450 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 -2.2758 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 1.5924 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1380 -1.0416 -0.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2645 0.9544 -2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 -0.5560 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8247 -0.6543 0.2079 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5475 0.1735 1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3656 1.4005 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 -0.1558 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 -2.1633 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 -0.8541 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7102 -0.3262 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3518 0.7986 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2594 -0.8653 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2106 0.2277 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1821 1.7878 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -2.1197 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 -0.4039 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 0.9699 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1804 0.5668 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -2.7338 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 -1.7720 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 -1.8296 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -2.9269 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 2.8399 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 1.7860 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 -1.7398 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 -2.5311 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 2.6012 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 1.7335 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 -0.0853 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 2.9628 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0089 2.2809 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 -2.5937 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 -3.1169 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 1.8549 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 2.1103 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 -0.8788 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 0.8676 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 1.9302 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 0.1965 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 0.3298 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 -1.3939 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 -0.7828 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 -0.4789 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 1.0720 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 -0.6902 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5736 0.1059 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2672 -1.7202 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2341 -0.3018 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2767 0.9237 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -2.6149 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 -2.3941 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 -2.7206 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 2.2369 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3289 -0.7442 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3741 -1.9307 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5411 1.3867 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2132 -0.5315 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7641 -1.6672 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6231 -0.4276 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6176 1.0330 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0528 -0.3544 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0952 1.3290 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4852 2.6407 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6014 2.1791 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 67 1 0 0 0 0
2 26 1 0 0 0 0
2 73 1 0 0 0 0
3 26 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 15 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 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 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 15 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 21 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 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
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 27 1 0 0 0 0
24 28 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
27 29 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
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 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
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
4.2 InChl
InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1
4.3 InChlKey
RLRGKMMFFVWPHT-NUYPAGBLSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)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
