3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-1.1390 -2.3888 0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 -1.4424 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -0.6372 -2.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 -3.8923 1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 3.1281 0.5115 N 0 0 1 0 0 0 0 0 0 0 0 0
1.9909 1.4770 1.6685 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 0.7953 -0.2988 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4149 -0.2852 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7284 0.4614 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4001 2.2001 1.5461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8466 1.5268 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 1.0178 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 1.9582 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 3.2606 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 0.2809 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 1.4659 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 2.9344 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -1.5211 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -0.7949 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 0.7157 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 -0.4685 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 1.1425 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 0.3945 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -0.7960 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -0.2582 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 -0.3696 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -3.5536 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 -1.9801 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 -4.3712 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 -0.4078 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 2.7346 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 1.3380 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 0.2583 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 1.6336 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4335 2.2178 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 3.8613 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 3.8699 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 3.5096 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 3.3717 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 -1.2551 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 -2.0624 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -0.7353 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7799 1.9339 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.7264 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -1.3682 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 -0.4891 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 -1.0374 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0664 -0.3421 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 -0.6313 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 -1.1713 -4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 -2.6908 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0597 -2.5087 -3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 -4.6369 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 -3.8080 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 -5.2912 1.9127 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 19 1 0 0 0 0
2 28 1 0 0 0 0
3 19 2 0 0 0 0
4 27 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 11 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 23 2 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 26 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,10S,12R,13E)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19+,22-,23?/m1/s1
4.3 InChlKey
QBHALCZZZWCCLV-CLNIADLISA-N
4.4 Canonical SMILES
CC=C1CN2CCC34C5=CC=CC=C5N=C3C2CC1C4(COC(=O)C)C(=O)OC
4.5 lsomeric SMILES
C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@H]1C4(COC(=O)C)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
