3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
2.2458 -4.3531 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 -2.4186 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2286 -2.5183 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9062 0.1758 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 4.1029 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 4.8636 1.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 -1.6644 -2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 0.4833 -1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 1.3250 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 -0.8236 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 -1.8053 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 -1.1124 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 0.2545 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 1.6389 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 2.0238 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 -1.0594 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -2.9864 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4003 -2.0247 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 2.3609 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 0.6591 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 3.1169 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -2.2326 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 -3.1980 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 3.8146 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 3.4357 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -1.6032 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 -0.2583 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -4.3541 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 -3.0567 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 -2.7855 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1666 0.2136 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 5.2128 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 4.5730 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -2.6564 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 -1.0999 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 0.7461 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 0.3676 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 0.9427 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 2.0794 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 -0.3153 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -3.7584 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 -3.0848 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3604 1.7095 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 2.0814 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 3.4332 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -4.1592 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 -3.6068 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -5.3423 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 -2.4620 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 -4.0629 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1571 -3.1379 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5066 -3.5321 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 -1.8772 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 -3.1870 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9181 0.5739 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4544 -0.7873 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1291 0.9008 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 5.9805 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 4.8871 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 5.6419 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 3.8916 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 5.5098 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 4.1368 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 24 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 26 1 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
20 27 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
4.2 InChl
InChI=1S/C27H30O6/c1-28-22-10-16-7-18-12-24(30-3)26(32-5)14-20(18)9-21-15-27(33-6)25(31-4)13-19(21)8-17(16)11-23(22)29-2/h10-15H,7-9H2,1-6H3
4.3 InChlKey
YECHEDVCXXVLIY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CC3=CC(=C(C=C3CC4=CC(=C(C=C4CC2=C1)OC)OC)OC)OC)OC
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
