3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
2.4119 -1.0299 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8135 -0.8996 1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7526 -1.5301 2.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6466 0.1942 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 2.4368 -1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 2.9898 0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 -0.4802 1.1800 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8933 0.4378 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4884 -0.5644 0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3810 0.8429 -0.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2461 0.2159 1.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9054 -0.6408 -0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9443 0.8396 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 -1.7750 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 -1.2998 1.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3478 1.8786 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 -0.8502 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 0.0453 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -1.5480 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 1.9167 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 1.8084 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 0.0257 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -1.6108 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 0.6387 0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2716 0.2103 0.1017 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7686 1.6465 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 1.3071 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 -0.7875 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 -2.2665 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7662 0.2538 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 2.1363 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1000 0.5849 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 -0.0441 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3219 -1.5681 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 0.7489 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7433 -2.0886 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 -2.1744 -2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 0.7799 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 -2.3802 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -2.4101 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 -1.8780 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 2.3438 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 2.5120 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 0.9605 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 -0.7034 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 0.2503 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 -2.1677 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 2.8806 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 2.8502 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 1.6500 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6963 0.6962 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0857 0.0722 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -0.9892 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -2.2727 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 0.1219 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 -0.0376 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 2.0007 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 2.3126 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 1.4360 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 2.2864 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 0.6112 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 -1.3422 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 0.2315 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7729 -1.2263 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9565 -2.4247 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 -2.4115 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 -3.0577 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 -0.8120 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7557 0.7797 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 -2.4871 2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1203 0.8256 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9200 0.2529 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 1.6760 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 3.4037 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6895 -1.9641 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5837 0.3463 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4051 1.8302 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4283 -1.7525 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7583 -3.1839 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1377 -1.7417 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4031 -1.9620 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 -3.2639 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 -1.7899 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 70 1 0 0 0 0
4 25 1 0 0 0 0
4 71 1 0 0 0 0
5 31 1 0 0 0 0
5 74 1 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 32 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2R,4R,5R,6R,10R,13S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid
4.2 InChl
InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)/t20-,21-,23+,24+,27-,28-,29-,30?,31?/m1/s1
4.3 InChlKey
NWPSXIIQUKYLPR-BGOOFPDJSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C24C=CC5(C3(CCC(C5(C)C)O)C)OO4)C)C)O)C(=O)O
4.5 lsomeric SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C24C=CC5([C@@]3(CC[C@@H](C5(C)C)O)C)OO4)C)C)O)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
