3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
3.0788 -2.8716 0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -3.5943 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 -0.8555 -0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 2.2202 1.1596 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0162 -1.8335 0.4921 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 0.4350 0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5321 1.4932 0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7180 0.9446 -0.8291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3675 0.8620 2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -1.0298 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 2.3132 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -0.2642 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 0.3216 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -1.3371 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 0.5296 -2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 2.0427 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 3.4610 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -1.0493 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 3.1956 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 1.2963 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 1.7131 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -2.7348 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4181 -1.4647 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 0.8815 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3745 -0.4846 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -4.1902 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 2.2018 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 0.2619 2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 0.7679 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 2.9897 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 2.6178 3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 0.0531 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 -0.6649 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4458 -0.2629 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 0.1249 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 1.8846 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 3.8887 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 4.2038 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 -2.8168 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 3.9579 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 2.3515 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 2.0143 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 2.5887 -2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 1.4228 -3.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -2.5202 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8010 1.6287 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 -1.8262 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 -4.1674 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -4.5034 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 -4.8936 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 47 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
4.2 InChl
InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
4.3 InChlKey
FXUFRJQCBVSCRZ-ACRUOGEOSA-N
4.4 Canonical SMILES
CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC
4.5 lsomeric SMILES
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)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
