3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-1.6602 -1.4721 -1.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -3.3811 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 -2.9351 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 2.2695 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9973 -1.9875 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 0.2265 -0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -0.9330 -0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 0.4774 0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 -1.2551 -0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1212 0.2586 -1.1723 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8179 -2.0561 0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 0.9195 0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4819 0.0447 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 -1.3293 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4679 0.9731 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -1.8024 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 1.0390 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7228 -1.1830 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4570 -0.1835 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 -1.7620 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -0.6070 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 1.3490 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 1.8618 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -3.0166 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 -0.6491 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 2.5994 2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -3.0720 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6367 -1.9050 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 2.3920 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5087 2.9573 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8948 3.7862 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 2.8524 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 3.3236 -3.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8004 2.9587 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 -0.7586 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 -0.0399 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 -2.1428 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 1.7606 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6548 1.6021 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5357 1.6080 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8961 -0.9864 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9849 -2.2227 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4226 0.1170 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6307 -0.6168 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 0.5345 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -2.4316 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 2.4566 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 1.9297 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 -3.8235 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 -3.9394 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 0.2827 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -4.0418 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 2.3880 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 3.5238 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 2.0640 4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 3.5642 3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 4.4397 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 3.5776 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 4.3635 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 2.7379 -3.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 3.2250 -3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 4.3784 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 2.2744 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 3.9783 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 2.7329 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -0.1731 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5070 -0.1848 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7846 -1.0109 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 46 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 28 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
4.2 InChl
InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
4.3 InChlKey
WEIYXEFMCIRZHC-MWGWWEMPSA-N
4.4 Canonical SMILES
CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1C(N4C(=O)C5CCCN5C(=O)C4(C3O)O)C=C(C)C)C
4.5 lsomeric SMILES
CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)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
