3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 77 0 1 0 0 0 0 0999 V2000
0.6343 2.2444 -0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 -2.6813 3.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 -1.1798 2.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8513 -6.6874 0.4558 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7933 -6.5272 -1.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 3.4892 -0.0997 N 0 3 0 0 0 0 0 0 0 0 0 0
5.3399 1.2014 -0.1149 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.0966 2.5581 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 0.7863 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6287 2.8841 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 1.7195 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 1.1126 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 -0.5844 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 1.8985 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 1.2786 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 4.3407 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2457 3.2026 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 4.9483 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6482 2.6158 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 3.1872 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 0.2296 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 0.4827 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2826 -0.0723 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 5.2098 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 3.4729 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 0.7608 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -1.6389 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 1.8107 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 -1.0982 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -0.4920 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 0.1708 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 -0.9972 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -1.9238 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 -2.6690 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 -2.4998 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 -4.0104 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -3.8412 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -4.5964 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 -2.0940 2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -6.0114 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 4.6263 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 4.5302 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 3.6261 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5482 3.7068 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 5.2251 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 5.5073 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 2.8669 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6632 2.8288 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8034 3.2674 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 3.9516 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3555 0.6017 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4963 0.0943 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 5.0037 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0522 6.2675 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 3.2411 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9040 4.5351 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 0.7071 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1185 -0.2214 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 -2.5083 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 -1.9706 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8172 1.5802 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 1.7933 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 -0.9560 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8831 -1.8217 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 -0.8655 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1307 -2.0650 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -1.9244 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 -4.6064 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 -4.2697 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 -2.2890 3.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 39 1 0 0 0 0
2 70 1 0 0 0 0
3 39 2 0 0 0 0
4 40 1 0 0 0 0
5 40 2 0 0 0 0
6 8 2 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 26 1 0 0 0 0
12 31 2 0 0 0 0
13 27 1 0 0 0 0
13 32 2 0 0 0 0
14 22 1 0 0 0 0
15 23 2 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 28 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 29 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 30 2 0 0 0 0
22 31 1 0 0 0 0
23 30 1 0 0 0 0
23 32 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 39 1 0 0 0 0
35 37 2 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
38 40 1 0 0 0 0
M CHG 2 4 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
3-carboxy-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
4.2 InChl
InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)
4.3 InChlKey
UNGMOMJDNDFGJG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)[O-])C(=O)O)CCC7
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
