3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-3.7861 2.8144 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 1.7805 1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5924 -0.5938 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5563 0.3521 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 0.7259 -0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2921 0.1052 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9569 -0.4167 0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5160 -0.2256 0.5483 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9876 -0.5074 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -0.6499 0.4522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2530 0.5471 -0.1920 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9675 1.2438 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1715 1.1986 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 0.2442 -0.7992 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2110 -0.8424 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 0.8732 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 1.5170 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9298 1.9597 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 -0.9194 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -2.0183 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -1.0486 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 -1.6055 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7760 0.3016 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4840 -2.2359 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 0.7127 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1585 -1.0589 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 -1.5532 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 1.7666 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 -0.5792 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7976 -3.5386 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0302 -2.3871 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 4.0377 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -1.2854 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -0.6684 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 2.1568 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 0.5188 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 1.3873 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 2.1569 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 -0.5406 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 -0.1469 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -1.8267 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 1.7296 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 0.0385 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 1.8341 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 2.3511 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 1.7537 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 2.3360 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 2.8152 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -1.3383 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -2.1336 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -2.8225 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 -0.7680 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -1.9580 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -1.3396 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 -2.3170 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 -2.0307 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2574 1.0731 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2299 0.4022 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 1.7412 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 0.3584 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 0.7768 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2500 -1.1679 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 -1.0800 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 1.0133 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1077 -2.5545 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -1.2821 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8768 -3.7260 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 -4.4018 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 -3.4932 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 -3.2367 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1119 -2.5643 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8529 -1.5011 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 4.7905 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 4.3816 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1846 3.9007 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 32 1 0 0 0 0
2 28 2 0 0 0 0
3 29 2 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
4 64 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,5R,10R,11S,15S,20S)-1,2,10,17,17-pentamethyl-7-oxo-6-azapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-ene-20-carboxylate
4.2 InChl
InChI=1S/C28H43NO3/c1-24(2)13-15-28(23(31)32-6)16-14-26(4)18(19(28)17-24)7-8-20-25(3)11-10-22(30)29-21(25)9-12-27(20,26)5/h7,19-21H,8-17H2,1-6H3,(H,29,30)/t19-,20+,21+,25+,26+,27+,28-/m0/s1
4.3 InChlKey
NACWCFADSOSVKU-HAWBCONWSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)N5)C)C)C2C1)C)C(=O)OC)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)N[C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)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
