3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
3.9605 -3.1502 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0608 -2.1420 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -1.5234 0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 0.2139 -0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5023 0.3206 0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6445 -0.7407 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 1.1501 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7357 -1.2571 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 -2.1625 0.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9960 1.7842 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 -2.2620 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 0.6518 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 2.7197 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 2.5833 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 1.0273 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 -0.4618 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 -0.7184 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 1.3139 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 3.6653 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 1.1960 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 2.4877 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 0.0625 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 -1.2677 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 -3.4906 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 0.0800 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 0.8028 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 -1.4082 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 -1.5103 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6640 -2.4417 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 2.1401 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 1.8645 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 -3.2749 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 -2.1533 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 1.6575 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 0.6563 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -0.0208 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 3.7494 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 2.4839 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 1.6545 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 0.0113 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -1.1081 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 0.5688 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.6516 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 -1.5429 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 -0.8226 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 0.2069 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 2.3244 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 0.6553 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 -4.0180 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 3.6312 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 4.6490 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 3.2211 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2835 2.3567 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 2.9026 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4378 0.1010 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 -4.0838 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7863 -3.5293 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 -3.9055 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 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
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 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 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate
4.2 InChl
InChI=1S/C21H34O3/c1-14(13-19(23)24-6)7-9-16-15(2)8-10-17-20(3,4)18(22)11-12-21(16,17)5/h13,16-18,22H,2,7-12H2,1,3-6H3/b14-13-/t16-,17-,18-,21+/m1/s1
4.3 InChlKey
ZPIMNSSFJAWUGM-XCTNTZJHSA-N
4.4 Canonical SMILES
C/C(=C/C(=O)OC)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CC[C@H](C2(C)C)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
