3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
-2.1529 0.9289 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1733 -0.2196 2.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 4.2222 -1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1746 4.1195 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2886 -3.3162 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9983 -1.3972 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6725 3.4106 -1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 -5.8107 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 0.4151 0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6051 0.2090 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 1.0157 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 0.5352 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 2.2956 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 1.8912 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -0.7917 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 2.7998 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 -0.9660 1.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0353 -0.3026 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -0.4657 0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8374 1.3037 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7745 3.0374 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 2.5486 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5894 2.3398 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 -1.7630 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 -0.7142 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5322 4.1614 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 3.6908 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 4.6013 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 0.2568 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 -2.6418 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 -1.9129 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 -2.2243 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1357 0.0289 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -4.0270 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 -2.1408 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9877 -3.5137 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 -4.5302 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 -1.1698 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0383 1.0809 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 4.1535 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 -5.1317 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 -6.3292 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7969 1.8873 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 2.6896 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3431 -4.2543 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7248 -0.0035 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 0.5485 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3664 -0.8546 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -1.5877 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 -0.8725 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 -2.0194 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 -0.1214 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 0.1139 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 -0.9995 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 3.1348 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3907 1.6233 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 4.9395 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 5.6617 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7315 -0.5806 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 1.1910 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2001 -2.3330 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -2.6308 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4223 -1.4766 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0220 -3.8325 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7459 0.6370 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4546 1.7827 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 5.1562 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 3.4809 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 3.8197 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 -5.1707 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7543 3.3534 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -7.0378 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 -6.8312 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4878 2.5772 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4304 1.2364 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2806 3.4041 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2052 2.0384 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4818 -0.6790 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 -4.6039 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 -5.1282 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -3.8597 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0631 3.9157 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 59 1 0 0 0 0
3 21 1 0 0 0 0
3 40 1 0 0 0 0
4 27 1 0 0 0 0
4 71 1 0 0 0 0
5 35 1 0 0 0 0
5 45 1 0 0 0 0
6 38 1 0 0 0 0
6 78 1 0 0 0 0
7 44 1 0 0 0 0
7 82 1 0 0 0 0
8 37 2 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 25 1 0 0 0 0
19 54 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 55 1 0 0 0 0
23 27 2 0 0 0 0
23 56 1 0 0 0 0
24 30 2 0 0 0 0
24 32 1 0 0 0 0
25 29 2 0 0 0 0
25 31 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 34 1 0 0 0 0
30 61 1 0 0 0 0
31 35 2 0 0 0 0
31 62 1 0 0 0 0
32 36 2 0 0 0 0
32 63 1 0 0 0 0
33 38 2 0 0 0 0
33 39 1 0 0 0 0
34 37 1 0 0 0 0
34 41 2 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
39 43 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
41 42 1 0 0 0 0
41 70 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
43 44 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,6R)-2-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
4.2 InChl
InChI=1S/C37H37NO7/c1-43-33-19-32-28(18-31(41)37(45-32)24-14-22(4-3-11-39)36(42)34(16-24)44-2)29-15-23(27-17-25(40)6-7-26(27)35(29)33)13-20-5-8-30-21(12-20)9-10-38-30/h5-9,12,14,16-17,19,23,31,37,39-42H,3-4,10-11,13,15,18H2,1-2H3/t23-,31-,37-/m1/s1
4.3 InChlKey
BFBUWJKMLGRWOY-MJEGZAGSSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)CCCO)[C@@H]2[C@@H](CC3=C4C[C@H](C5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)CC6=CC7=CCN=C7C=C6)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
