3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 85 0 1 0 0 0 0 0999 V2000
3.8021 2.4935 0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 -0.6380 -0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 -2.8626 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -1.5038 1.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 4.2367 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 -0.4180 -2.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 0.3946 -1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0061 -2.3482 1.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 -1.1062 0.8902 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1916 0.7755 0.3835 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3360 2.6778 -0.9412 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 0.7380 0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1659 1.7951 -0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3892 1.1631 -0.8145 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0295 -0.6158 -0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0728 0.5806 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 1.3041 1.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4613 -1.1482 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0042 -0.0252 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 1.5952 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6806 -0.6162 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 -1.6700 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 2.6730 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 -0.5150 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 -1.6884 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 1.4245 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 -2.9252 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 3.5509 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 2.3292 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1001 3.3779 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -3.9811 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 -0.5726 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 -3.9708 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 -0.7144 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2970 4.0077 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -1.4723 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7633 -0.0883 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 -0.2203 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -1.6043 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -0.9783 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3574 1.7220 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -2.9542 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0951 -2.2021 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 1.9038 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 -0.4497 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 1.0818 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 1.5455 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -1.9179 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 -0.3559 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 0.2766 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 3.5271 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 -0.9176 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6764 -0.6200 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 -1.3310 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 0.4245 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 0.6086 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2396 -3.2076 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 4.3621 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 2.1537 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 -4.2587 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -4.8837 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 -3.6847 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 -4.8008 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -3.7144 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 -4.2779 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 4.1257 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 3.0406 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0314 4.7785 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -1.9546 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 0.5068 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2832 2.0629 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 2.3952 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 1.7445 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -3.4888 3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 -2.2075 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -3.7023 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5872 -3.1532 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3693 -2.1260 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0081 -2.1688 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 24 1 0 0 0 0
2 32 1 0 0 0 0
3 25 1 0 0 0 0
3 33 1 0 0 0 0
4 25 2 0 0 0 0
5 30 1 0 0 0 0
5 35 1 0 0 0 0
6 32 2 0 0 0 0
7 38 1 0 0 0 0
7 41 1 0 0 0 0
8 39 1 0 0 0 0
8 42 1 0 0 0 0
9 40 1 0 0 0 0
9 43 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 36 2 0 0 0 0
34 37 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
36 39 1 0 0 0 0
36 69 1 0 0 0 0
37 38 2 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
39 40 2 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9S,11S,14E,15R,17S)-14-ethylidene-5-methoxy-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
4.2 InChl
InChI=1S/C32H36N2O9/c1-7-17-15-34-25-13-21(17)30(29(36)41-6,16-42-28(35)18-10-23(38-3)27(40-5)24(11-18)39-4)31-14-26(34)43-32(25,31)33-22-12-19(37-2)8-9-20(22)31/h7-12,21,25-26,33H,13-16H2,1-6H3/b17-7-/t21-,25+,26+,30?,31+,32+/m1/s1
4.3 InChlKey
RZNFSKHVXGHGNJ-YBXGCWPOSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C45C3(NC6=C4C=CC(=C6)OC)OC2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@H]1C([C@@]45[C@@]3(NC6=C4C=CC(=C6)OC)O[C@H]2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)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
