3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
0.1652 1.1790 0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 0.7459 2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 1.7871 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3334 2.4501 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7882 0.3346 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9585 0.2085 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 -2.5176 0.1458 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3467 -1.0872 -0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4092 -0.1353 0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8010 -0.6886 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 -0.0433 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -3.0760 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 -2.5203 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 0.4063 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -1.1802 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 1.2123 1.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8693 -2.8881 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 -1.4032 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 1.1689 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 0.7409 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0876 -1.0729 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 1.2579 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9192 -1.0569 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4833 0.0109 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 0.1377 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8981 1.4956 1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8391 3.3225 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0578 1.2727 -2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3314 -0.0612 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 -0.9646 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 -0.4786 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 -4.1601 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.9697 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 -2.4529 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -3.2484 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 2.2652 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 -2.5981 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 -3.9773 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 -2.4512 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -2.2407 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 2.0657 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 -1.9448 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5111 -1.6276 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 1.4962 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 2.3999 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9419 1.2140 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 0.6909 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 3.6068 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6616 2.8472 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2176 4.2256 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5682 2.2295 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 0.8806 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 1.4350 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8597 0.6547 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4169 0.0412 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0538 -1.0831 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol
4.2 InChl
InChI=1S/C22H27NO6/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)20-19(23)13-6-7-15(25-2)21(28-5)18(13)22(24)29-20/h6-7,10-11,19-20,22,24H,8-9H2,1-5H3/t19-,20+,22-/m1/s1
4.3 InChlKey
CJYNYVSDQZLRSG-RZUBCFFCSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)O)C(=C(C=C4)OC)OC)OC)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@@H](O3)O)C(=C(C=C4)OC)OC)OC)OC
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
