3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
3.0654 0.8665 -1.4318 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 1.5936 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9627 -0.5537 -2.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 0.9663 -0.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 1.9153 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9179 -3.7149 0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2265 -2.9943 -2.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1414 -3.5339 0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6065 1.3048 -1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 0.7335 1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7768 2.6148 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7037 2.3593 2.1277 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 0.4865 -0.1650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0798 -0.9649 0.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8332 1.5989 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 -1.4935 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 0.4189 0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2534 -0.4429 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 -1.5080 -0.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2756 2.9601 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 -1.2353 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -1.1568 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 -0.3879 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2957 -1.9492 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 2.8967 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 -0.7876 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -1.4072 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1728 -2.7388 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 -0.3776 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -0.9765 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 -1.9880 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 2.2265 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9958 -2.6207 -2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 2.6361 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 2.9805 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 2.3009 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 2.6714 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7264 -2.1798 1.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8541 1.8253 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7631 -1.2488 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4749 -0.3818 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0068 -1.2577 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4304 0.4763 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9623 -0.3996 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6740 0.4674 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 0.4874 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 -1.6463 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 1.2700 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 1.7691 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 -1.0690 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 -2.5800 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9851 0.2215 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 -0.8854 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4411 -1.1262 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 3.3682 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 3.6900 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6645 -0.5851 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9425 -1.0791 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9046 -2.6275 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -0.6859 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3410 -1.7978 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 -2.4749 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 -3.2017 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 0.0449 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 -1.0152 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -2.5619 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4041 -3.5309 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 -1.9431 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 2.6114 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 3.2128 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 -0.6805 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 1.9976 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 2.6775 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6607 -2.0217 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -4.4611 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0089 -3.4154 -3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4703 -4.1075 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2958 -0.3630 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 -1.9303 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 2.3075 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2393 3.5187 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8642 1.8897 3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1939 3.2324 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9816 1.1496 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1435 -0.4169 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6442 1.1654 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 71 1 0 0 0 0
6 28 1 0 0 0 0
6 75 1 0 0 0 0
7 33 1 0 0 0 0
7 76 1 0 0 0 0
8 38 1 0 0 0 0
8 77 1 0 0 0 0
9 45 1 0 0 0 0
9 86 1 0 0 0 0
10 17 1 0 0 0 0
10 39 2 0 0 0 0
11 39 1 0 0 0 0
11 80 1 0 0 0 0
11 81 1 0 0 0 0
12 39 1 0 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 31 2 3 0 0 0
22 57 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 33 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 34 2 0 0 0 0
25 35 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
27 30 2 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
31 38 1 0 0 0 0
31 66 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 36 1 0 0 0 0
34 69 1 0 0 0 0
35 37 2 0 0 0 0
35 70 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 40 1 0 0 0 0
38 74 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 78 1 0 0 0 0
42 44 2 0 0 0 0
42 79 1 0 0 0 0
43 45 2 0 0 0 0
43 84 1 0 0 0 0
44 45 1 0 0 0 0
44 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,9R,10R)-3-(diaminomethylideneamino)-3-[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-9-[(3R)-3-hydroxy-3-(4-hydroxyphenyl)prop-1-enyl]-2-oxatricyclo[11.2.2.24,7]nonadeca-1(16),4,6,13(17),14,18-hexaene-10-sulfonic acid
4.2 InChl
InChI=1S/C33H41N3O8S/c34-32(35)36-33(20-24(21-38)17-18-37)27-9-1-23(2-10-27)19-26(8-15-30(40)25-6-11-28(39)12-7-25)31(45(41,42)43)16-5-22-3-13-29(44-33)14-4-22/h1-4,6-15,24,26,30-31,37-40H,5,16-21H2,(H4,34,35,36)(H,41,42,43)/t24-,26+,30-,31-,33+/m1/s1
4.3 InChlKey
XONBOHFPNFUPMS-LCOMONRMSA-N
4.4 Canonical SMILES
C1CC2=CC=C(C=C2)O[C@](C3=CC=C(C[C@@H]([C@@H]1S(=O)(=O)O)C=C[C@H](C4=CC=C(C=C4)O)O)C=C3)(C[C@@H](CCO)CO)N=C(N)N
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
