3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
0.3723 -3.1070 0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 1.6243 -2.4290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 2.7351 0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 1.1782 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 -1.0699 1.4102 N 0 0 2 0 0 0 0 0 0 0 0 0
2.5678 -1.5605 -0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 0.6782 -0.2354 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7286 0.4135 1.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9195 -0.6931 -0.8288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1085 -1.7333 0.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6986 -1.6218 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 1.0351 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 -1.6251 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -1.4031 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -1.0577 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 0.2159 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 1.4795 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 1.5346 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 0.4979 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 -1.7958 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 -0.6322 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 1.6036 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7847 -1.5809 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 -0.7068 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2528 1.5408 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 3.6479 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 0.4025 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3257 0.8468 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -0.5710 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -2.6130 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -1.2434 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 1.0519 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 2.0748 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 -1.1478 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -2.6959 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 0.9718 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 2.4814 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 -3.5380 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 -2.4728 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 -2.3139 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 2.1247 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5778 2.4984 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 -2.5152 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 -0.7953 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 -1.2957 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2734 -1.5919 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9133 2.3912 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9190 4.5620 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 3.2179 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 3.8978 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 0.3755 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 17 1 0 0 0 0
2 41 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 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 20 2 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 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
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12S,13R,14S,15E)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
4.2 InChl
InChI=1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3/b12-3-/t15-,17-,20+,21+/m0/s1
4.3 InChlKey
ZROBSNVANUBAJZ-LWKNIGJSSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC4=C(C2(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3CC4=C([C@@]2(C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45
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
