3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 91 0 1 0 0 0 0 0999 V2000
-3.5541 -1.9706 -1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 -0.4005 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 1.8674 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 -0.2888 -2.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 -2.6390 0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 1.1967 0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5715 -2.8525 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 5.2077 -0.8037 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1208 1.8973 -1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3006 -0.2948 -2.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 1.3593 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6539 0.1273 -0.3250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1858 -1.9911 -0.6736 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0092 2.4822 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 -1.0103 -0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3584 -1.9088 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5151 -3.3337 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 -2.1223 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 2.8505 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 3.7232 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 -0.7683 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -3.5584 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -0.4372 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 -3.4816 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 1.1075 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 -0.6351 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 0.9431 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 4.0474 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 4.8866 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 -1.2841 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2963 -0.6018 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 1.4698 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 -0.7540 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 0.6195 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 -0.0932 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8512 -1.0781 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6638 -1.6355 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5055 -0.0611 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2331 -1.0459 2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9763 -0.9665 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0306 0.3705 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0603 -0.5373 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3912 0.4823 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3267 1.1121 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 0.3807 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 2.1524 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4660 -1.4583 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -2.7845 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 -3.4288 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -4.1314 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -2.2707 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -1.8243 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 2.0367 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 3.0926 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 4.0423 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 3.5280 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 -4.5771 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 -2.8952 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 -3.8181 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -4.2169 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 1.9098 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 0.9705 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 0.2096 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2955 -0.5167 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 0.2407 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 3.7763 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 4.3229 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 5.7720 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 4.6547 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 5.9762 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 2.5433 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 0.2726 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 -1.4780 3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -3.0893 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6650 -1.4172 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8652 -1.5863 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1348 -0.5196 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4366 0.4312 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4257 1.8049 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1905 0.4395 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3661 1.6898 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1677 2.4468 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1752 2.0000 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6251 -1.2464 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9415 0.1048 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 21 2 0 0 0 0
5 30 1 0 0 0 0
5 74 1 0 0 0 0
6 34 1 0 0 0 0
6 41 1 0 0 0 0
7 37 2 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 70 1 0 0 0 0
9 43 1 0 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
10 43 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 47 1 0 0 0 0
16 26 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 28 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 29 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 2 0 0 0 0
23 30 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 31 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 32 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 33 2 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
33 37 1 0 0 0 0
35 38 1 0 0 0 0
35 72 1 0 0 0 0
36 39 2 0 0 0 0
36 73 1 0 0 0 0
37 40 1 0 0 0 0
38 42 2 0 0 0 0
38 43 1 0 0 0 0
39 42 1 0 0 0 0
39 75 1 0 0 0 0
40 41 2 0 0 0 0
40 76 1 0 0 0 0
41 44 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3'R,7R,10R,11S)-3'-[[3-(diaminomethyl)phenyl]methyl]-21-hydroxy-11,17-dimethyl-11-piperidin-4-ylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
4.2 InChl
InChI=1S/C34H41N3O7/c1-18-14-23(38)28-24(41-18)17-25-27(29(28)39)22-8-3-4-11-34(26(44-34)16-19-6-5-7-20(15-19)31(35)36)32(40)42-30(22)33(2,43-25)21-9-12-37-13-10-21/h5-7,14-15,17,21-22,26,30-31,37,39H,3-4,8-13,16,35-36H2,1-2H3/t22-,26+,30+,33-,34+/m0/s1
4.3 InChlKey
LGBIWAMAPKOUAO-PLMOSAQQSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@]([C@H]4[C@H]3CCCC[C@@]5([C@H](O5)CC6=CC(=CC=C6)C(N)N)C(=O)O4)(C)C7CCNCC7)O
4.5 lsomeric SMILES
-
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
