3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
0.7323 0.0854 -2.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 3.3235 -0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -2.7360 0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 -0.9842 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -0.2170 0.9256 N 0 0 2 0 0 0 0 0 0 0 0 0
1.0344 0.1441 1.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0472 -0.0617 0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2026 -0.9195 1.3786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8866 1.4528 1.4393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8515 -1.6547 -0.9480 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9025 -2.1356 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 1.1604 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 -0.4693 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 -1.2204 -1.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8914 1.1066 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9918 -1.2487 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 -0.8915 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 0.0677 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 2.8150 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 0.6405 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 3.0307 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 2.4074 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -0.6600 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 -2.3044 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 1.6264 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 2.7272 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 -1.4453 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 -3.6393 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 -1.2689 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 1.5458 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 -2.4596 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 -2.6320 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -2.9065 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 1.2849 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 1.8300 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -0.3252 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -1.7022 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -2.0510 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6097 -1.8080 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -0.2811 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 0.7407 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 -0.9448 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 0.3519 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 3.5769 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 3.0151 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 2.6879 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 4.1144 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 -3.2468 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -2.4958 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 -1.9941 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 1.1801 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 2.0556 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 2.3545 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 3.5191 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9505 -4.6322 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -3.6888 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 -3.3264 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 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 34 1 0 0 0 0
12 35 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 23 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 27 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2S,3R,5R,6S,10S)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate
4.2 InChl
InChI=1S/C23H29NO4/c1-12-10-24-11-13-4-5-17-19-14(6-7-28-17)16(21(26)27-3)9-23(19)20(25)15(12)8-18(24)22(13,23)2/h12-13,15,18H,4-11H2,1-3H3/t12-,13-,15-,18-,22-,23+/m1/s1
4.3 InChlKey
TVYCEKHYHLUROK-DCLOCNOKSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC4=C5C(=C(CC56C3(C2CC1C6=O)C)C(=O)OC)CCO4
4.5 lsomeric SMILES
C[C@@H]1CN2C[C@H]3CCC4=C5C(=C(C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC)CCO4
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
