3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
-0.7555 0.1949 1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 0.9829 -3.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 -1.2468 -3.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9723 -2.0709 0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1241 -2.3027 1.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 2.0478 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9250 0.1402 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 2.4978 0.6020 N 0 0 2 0 0 0 0 0 0 0 0 0
3.1419 -1.4583 -1.6771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 1.1923 0.9036 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5856 0.2673 -0.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3424 1.3224 0.7346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7987 1.1059 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 2.5105 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 1.5385 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 2.2538 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -0.2021 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 0.0485 1.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1579 3.5199 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 -1.0671 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 3.7906 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 0.4365 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8685 -2.0284 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -0.1583 2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -1.3958 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 -0.0674 -2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 -3.3209 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 -2.7096 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 -3.6604 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 -0.9486 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 -0.6608 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7515 0.6503 -4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 0.5711 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 -1.6236 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2010 -1.3545 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6451 0.8403 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 -0.1225 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4915 -3.2253 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 2.9751 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6280 0.7372 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 0.9287 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 1.5104 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 0.5507 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8657 2.2853 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 2.7358 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 2.4959 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 1.5997 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4174 3.1136 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4221 1.9487 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0167 -0.8271 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 4.4488 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 3.2161 2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 4.5149 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 4.2555 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 -2.0163 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 0.5038 3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9692 -0.1472 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5574 -1.1579 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -0.6602 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 -4.0586 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8238 -2.9996 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 -4.6732 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 1.5759 -4.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 -0.0100 -4.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 0.1802 -5.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 1.2839 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -2.5852 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9297 -2.6993 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 -3.8066 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2385 -3.9111 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4627 3.8799 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 3.2710 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 2.6003 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6678 0.8847 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1956 1.7111 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6102 0.0820 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 30 1 0 0 0 0
2 26 1 0 0 0 0
2 32 1 0 0 0 0
3 26 2 0 0 0 0
4 30 2 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 36 1 0 0 0 0
6 39 1 0 0 0 0
7 37 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 22 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 2 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 36 1 0 0 0 0
33 66 1 0 0 0 0
34 35 2 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12R,19R)-12-[(1R)-1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C31H36N2O7/c1-18(40-27(34)19-15-23(36-2)25(38-4)24(16-19)37-3)30-11-8-13-33-14-12-31(29(30)33)21-9-6-7-10-22(21)32-26(31)20(17-30)28(35)39-5/h6-7,9-10,15-16,18,29,32H,8,11-14,17H2,1-5H3/t18-,29+,30+,31+/m1/s1
4.3 InChlKey
YEMKFBSUDUKXBV-JZGDGXNWSA-N
4.4 Canonical SMILES
CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
4.5 lsomeric SMILES
C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)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
