3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-0.1435 3.0655 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5084 2.4899 -2.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4007 2.6190 0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3154 -2.1038 1.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -1.3174 1.4164 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3556 1.4250 -1.6209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 0.0713 0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8261 -1.2405 0.2831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7621 1.1605 -0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6387 -1.0539 -1.0082 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0171 0.4375 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 0.2307 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 -1.0332 2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -0.1301 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 -1.9620 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 1.7293 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 -2.5403 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 2.3551 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 -1.3410 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 0.5515 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 -2.6717 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2308 -1.0366 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.3586 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 -2.5317 -2.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -1.2319 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -0.5287 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 4.2289 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 -2.1321 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 0.8351 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 0.5512 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 1.0760 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 0.3792 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -1.8385 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -0.8322 3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -2.0516 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -2.4956 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -3.4296 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 -0.5530 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 -3.3395 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 1.8536 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -1.6080 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 0.8954 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 -2.6754 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3539 -3.3807 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 -0.6696 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9724 3.9471 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 4.9387 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 4.7017 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 -2.5016 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 49 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 21 2 0 0 0 0
15 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 24 2 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C21H22N2O4/c1-3-19-7-4-9-23-10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)27-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21+/m0/s1
4.3 InChlKey
LGEFXJCPQAMQOD-VRXWPRPYSA-N
4.4 Canonical SMILES
COC(=O)C12CC3(C=CCN4C3C1(CC4)C5=C(C=CC(=C5)O)NC2=O)C=C
4.5 lsomeric SMILES
COC(=O)[C@]12C[C@@]3(C=CCN4[C@@H]3[C@@]1(CC4)C5=C(C=CC(=C5)O)NC2=O)C=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
