3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-4.6057 1.2496 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1307 3.3022 -0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6529 2.5483 -1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5458 1.9433 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -0.5968 0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8278 -1.3454 -0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2985 -0.8387 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 -1.0547 -0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8592 0.9322 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 0.7113 -0.3231 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6557 -2.8805 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 1.4259 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -0.9122 1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 -3.3277 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 -2.5747 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -1.4144 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 -1.2949 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9331 -0.2838 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1780 -0.6799 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 -3.2414 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 2.6010 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 0.0672 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7322 3.1228 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 -0.5961 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 1.2164 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0928 1.9209 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -1.1008 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 -0.8187 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 1.2090 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 1.4829 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 0.9428 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -3.3913 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -3.2302 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 1.3137 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 2.5076 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -0.5456 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -1.9820 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1962 -0.4244 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -3.1536 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 -4.4104 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 -0.9691 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8449 -1.2141 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 -2.4963 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -0.7688 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9821 -1.0982 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -2.3696 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 0.7950 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 -0.4627 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 -0.3948 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -1.7386 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 -2.7691 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 -4.3276 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3939 2.9118 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7074 2.6655 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8268 4.2061 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 -1.6773 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 -0.2030 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2146 -0.4832 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 1.6639 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4703 3.0308 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 26 1 0 0 0 0
3 60 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 16 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 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 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 20 2 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
4.2 InChl
InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1
4.3 InChlKey
OMNJRQNCWHCCBZ-BULWIKRESA-N
4.4 Canonical SMILES
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC(C2(C)C)OC(=O)C)C
4.5 lsomeric SMILES
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)OC(=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
