3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
3.2687 -1.2669 -1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.2405 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 -0.1111 0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7356 0.8563 -0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2725 0.5383 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7193 0.1989 -0.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1179 -1.5809 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -0.9748 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3620 2.3382 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -1.8813 0.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6980 0.0803 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0703 2.6362 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 1.6721 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 0.9139 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0737 1.3720 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 -0.7817 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 2.1331 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -0.4565 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 -0.6132 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 -1.1852 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5094 -0.2259 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 -0.4212 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 0.7040 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 0.0713 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -1.8437 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5277 -2.2707 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -1.2425 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 3.0022 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 2.6066 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -1.7915 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 -0.5758 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 -0.1739 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 1.1032 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 2.5637 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 3.6753 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 0.2632 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9567 0.8326 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 1.9461 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 1.0263 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 1.2913 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 2.4340 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 -1.8014 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 -0.7709 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 -1.0001 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 -3.3420 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 1.5084 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 3.2023 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 -0.0706 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 -1.6789 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 -0.3936 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4300 -1.9394 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 0.2462 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5713 -0.0981 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -0.9093 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 44 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4aR,8S,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,3-diol
4.2 InChl
InChI=1S/C20H32O2/c1-7-13(2)8-10-15-14(3)9-11-17-19(4,5)18(22)16(21)12-20(15,17)6/h7-8,15-18,21-22H,1,3,9-12H2,2,4-6H3/b13-8+/t15-,16+,17-,18+,20+/m0/s1
4.3 InChlKey
CYVDNLSWCPUNBX-DRAJZTDBSA-N
4.4 Canonical SMILES
C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(C[C@H]([C@H](C2(C)C)O)O)C)/C=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
