3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
2.1277 -1.8994 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -2.6450 0.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 1.1841 -0.7813 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6561 0.4719 -0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6907 1.4897 -0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2809 -0.9551 -0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8678 2.7343 0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2330 -1.2652 -0.3319 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1403 -0.0257 -0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5699 0.7574 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 2.1951 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 3.5064 -0.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4564 2.4045 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 0.7235 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4685 -2.3729 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -0.5058 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -1.2251 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 -1.9653 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9408 -2.5166 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -0.3789 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 4.6093 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 -1.7314 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 -1.9388 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 0.1256 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9098 -0.7765 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 1.7154 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 3.3139 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6224 -1.6914 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 0.1945 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 0.6650 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 0.0666 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 2.1891 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 2.8170 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 3.9634 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9202 2.2545 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 2.6987 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 1.6874 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 0.8112 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -2.1840 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -3.3310 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -0.5462 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -1.1564 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -2.2545 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7366 -2.5371 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 -3.5685 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -1.9748 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -0.0334 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 -0.5304 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 5.1387 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 4.2233 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 5.3383 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4969 -1.7440 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8544 -2.8834 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8233 1.1665 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 -0.2902 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 -1.0993 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 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 21 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6S,7S,10R,15R,18S,19R,22S)-6,18-dimethyl-5-oxa-16-azahexacyclo[14.5.1.01,6.07,15.010,14.019,22]docos-13-en-4-one
4.2 InChl
InChI=1S/C22H31NO2/c1-13-12-23-19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)25-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3/t13-,14-,15-,17+,19+,20+,21+,22+/m1/s1
4.3 InChlKey
NGQSEZXJVMCXSC-BPGMYFSDSA-N
4.4 Canonical SMILES
CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C
4.5 lsomeric SMILES
C[C@@H]1CN2[C@@H]3[C@H](CC[C@@H]4C3=CCC4)[C@]5([C@]6([C@@H]2[C@@H]1CC6)CCC(=O)O5)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
