3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
2.3059 2.0003 2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 2.5055 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 0.8596 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 -1.1107 -0.7809 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5982 -1.7565 0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 0.3687 -0.6856 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1676 -1.6222 0.5249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6098 0.7420 0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0794 -0.5718 1.0665 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5679 -1.0846 0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8500 -1.2944 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 0.4396 0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8887 1.0080 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -1.7568 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -1.5085 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 1.8021 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 0.4710 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 1.3512 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -0.8259 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -2.0622 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 1.5559 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -1.0573 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 -2.9928 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3638 1.3240 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7800 0.0278 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 3.1879 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 0.6929 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 -2.7166 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 -0.3929 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 -1.3042 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 -2.2330 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 -0.6943 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 0.9862 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 0.8658 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 2.0968 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -1.3659 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 -2.8321 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 1.4764 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 2.7665 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 -2.7451 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5069 -1.8422 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 2.5595 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 -2.0541 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 2.5668 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 -2.5986 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -3.1505 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5708 -3.9682 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 2.1548 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7911 -0.1307 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 4.0873 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 2.5512 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 3.4848 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,12S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-4,6,8-triene-13-carboxylate
4.2 InChl
InChI=1S/C21H26N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,14-15,17-19,22,24H,8-11H2,1-2H3/b12-3+/t14?,15-,17-,18-,19?,21?/m0/s1
4.3 InChlKey
OFQWNEQERHWDMW-MHZKAKLGSA-N
4.4 Canonical SMILES
C/C=C/1\CN2[C@H]3C[C@@H]1C([C@@H]2CC4C3NC5=CC=CC=C45)(CO)C(=O)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
