3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.2393 -2.5335 -1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 2.4506 -0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 2.1722 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 0.2677 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 0.3708 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 2.5508 -0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 2.4834 0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 -2.9778 0.9311 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1027 -3.3951 0.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0730 -2.5502 -0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1047 -2.5015 -0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6171 -1.1502 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 -1.0833 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -4.0156 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 -4.8719 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7976 0.0057 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 0.0065 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -1.0374 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 -0.9235 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 1.2384 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 1.1906 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6526 0.1981 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 0.2709 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 1.3380 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 1.3283 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 3.3423 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 2.0436 2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7101 -0.9624 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6333 -0.0028 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 3.2717 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 3.4754 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 -2.1153 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -3.1883 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 -3.2764 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -2.9120 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2142 -4.8963 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 -3.5887 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 -4.3448 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -5.1648 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 -5.5165 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 -5.0761 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 -1.9690 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -1.7667 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0697 3.7357 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 4.1868 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 2.8584 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 2.7211 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8675 2.3279 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 1.0241 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6058 -1.6122 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4238 -1.4646 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7734 -0.7154 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 0.6219 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -1.0588 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 0.1474 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 4.2501 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 3.4232 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 2.7427 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 4.3377 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 3.7982 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 3.0940 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 19 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 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,14R,15R,16S)-4,5,6,9,10,11-hexamethoxy-15,16-dimethyl-17-oxatetracyclo[12.2.1.02,7.08,13]heptadeca-2,4,6,8,10,12-hexaene
4.2 InChl
InChI=1S/C24H30O7/c1-11-12(2)20-14-10-16(26-4)22(28-6)24(30-8)18(14)17-13(19(11)31-20)9-15(25-3)21(27-5)23(17)29-7/h9-12,19-20H,1-8H3/t11-,12+,19-,20+
4.3 InChlKey
RRQAIPQPPCAEHD-JARDSOJUSA-N
4.4 Canonical SMILES
CC1C(C2C3=CC(=C(C(=C3C4=C(C(=C(C=C4C1O2)OC)OC)OC)OC)OC)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@H]2C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]1O2)OC)OC)OC)OC)OC)OC)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
