3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.3039 -0.8720 0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 1.3531 -1.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 -1.1467 -0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2726 -0.9483 -1.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5710 -2.0813 0.4269 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0014 0.0828 -1.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2379 -2.0913 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0751 -1.3534 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 -2.2571 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 0.3090 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 0.3600 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 0.3003 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 1.4429 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -3.2319 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 -0.2247 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 -0.8327 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 1.4979 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 2.6525 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5410 2.6827 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 -0.5547 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 3.9684 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 0.0603 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6810 0.5760 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4268 0.3080 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -2.0742 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1887 -0.8018 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -3.0457 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 -1.9360 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -1.7933 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 -0.3910 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 -2.0959 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 -3.2964 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 0.6303 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 1.2550 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 -3.1236 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -4.2069 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -3.2270 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 0.5220 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -1.2202 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 -0.1653 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 -1.0854 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 -1.7524 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 1.4995 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 3.5480 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9877 -0.8913 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 3.9789 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 4.1136 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 4.8176 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5288 0.0201 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 1.6330 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 0.5146 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 1.3818 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3618 -0.1755 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1450 -0.0889 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-1,5,9-trimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene
4.2 InChl
InChI=1S/C22H30O2/c1-14(2)7-6-9-22(5)17-8-10-21(4)13-16(17)20-18(23-21)11-15(3)12-19(20)24-22/h7,11-12,16-17H,6,8-10,13H2,1-5H3/t16?,17?,21?,22-/m1/s1
4.3 InChlKey
XJZUAVILVOHKCU-TWQSIKMXSA-N
4.4 Canonical SMILES
CC1=CC2=C3C4CC(O2)(CCC4C(OC3=C1)(C)CCC=C(C)C)C
4.5 lsomeric SMILES
CC1=CC2=C3C4CC(O2)(CCC4[C@@](OC3=C1)(C)CCC=C(C)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
