3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
4.1039 -1.6995 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5766 -2.0177 2.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 -0.2764 0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 3.3911 0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -0.7759 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0546 -0.3451 -1.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1489 -1.4708 -1.3845 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0218 0.5428 0.0364 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2986 -2.3118 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0148 -1.6775 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 0.5759 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 -2.8234 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -0.7649 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 -1.5618 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 1.7668 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 1.5190 -2.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 -2.3872 -2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 0.3794 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 -3.5005 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 3.0120 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 0.0927 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 -0.8387 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2105 3.2760 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 4.2150 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 -0.5259 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 1.3730 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2982 -0.9894 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 0.3226 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 2.2183 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 1.5999 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0140 -0.3181 2.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4473 0.3010 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5341 0.7434 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -1.6667 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -2.1630 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 -1.0737 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3599 -0.0281 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 1.1731 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 -3.3832 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 -3.5289 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -0.1672 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 -1.4866 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -0.9601 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 -1.9054 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -2.4620 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 1.0637 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 2.4201 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -1.8234 -3.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -3.0309 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 -3.0606 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 1.2612 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 0.3344 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -4.3720 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 -3.3316 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 -3.8006 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6203 -1.7671 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -0.7787 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 2.4177 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4599 3.9306 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 3.8044 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4688 4.1918 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 4.2952 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 5.1372 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 1.8841 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0579 2.2330 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5402 -2.1103 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -1.1712 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 0.3789 3.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9543 -0.6725 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 27 1 0 0 0 0
2 66 1 0 0 0 0
3 27 2 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 46 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
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 64 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
30 65 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
4.2 InChl
InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22-,23+,26+,27+/m1/s1
4.3 InChlKey
UKTQYWBDQDXWDJ-NTNJQHIWSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=C(C3=O)C)CCC(=C(C)C)[C@H]2CCC(=O)O)C
4.5 lsomeric SMILES
-
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
