3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
2.0171 0.2151 -2.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -0.3386 1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 -0.3569 2.1402 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 0.3744 -0.4916 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0660 -0.2945 -0.0186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5317 0.1235 0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9607 -1.8800 -0.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2019 -0.2337 -1.8814 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3688 0.1641 1.4527 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9216 0.3680 2.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7832 1.9193 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -0.2405 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 -2.3426 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 -1.7569 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 0.8521 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 0.2023 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 2.6092 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 1.9866 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 -2.6843 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 1.8122 2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 0.1976 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 2.7302 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 -0.8156 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 0.4582 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 4.1342 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 2.7708 -2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -1.1458 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 -1.4857 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -2.1163 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 -2.4589 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 -2.7677 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -0.9526 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 -2.2201 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 0.1005 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 1.2525 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 -0.1882 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 2.1708 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 2.3907 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 0.0524 3.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 -1.3325 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 -3.4364 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3098 -2.0902 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -2.0952 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 -2.1647 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 1.2865 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -0.0464 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -0.2307 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 2.6208 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 3.6532 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0900 -2.4028 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -3.7552 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -2.5852 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 2.2847 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 1.8187 3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 2.4542 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 -0.1115 -3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 0.0543 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 2.2313 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2282 1.1497 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 4.7906 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 4.6066 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7796 4.1165 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2452 3.1555 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 1.7708 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 3.4276 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -0.3764 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 -1.2523 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 -2.3573 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 -2.9771 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3431 -3.5266 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 56 1 0 0 0 0
2 9 1 0 0 0 0
2 57 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
3 66 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 31 2 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,4aS,5R,7R,7aS,11aS)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-propan-2-yl-1,2,3,4,5,6,7,7a,10,11-decahydrobenzo[d]naphthalene-1,5-diol
4.2 InChl
InChI=1S/C28H39NO2/c1-16(2)19-12-13-28-23(30)11-10-18(4)27(28,5)24(31)14-17(3)26(28)25(19)21-15-29-22-9-7-6-8-20(21)22/h6-9,15-18,23-24,26,29-31H,10-14H2,1-5H3/t17-,18-,23+,24-,26+,27-,28+/m1/s1
4.3 InChlKey
GVGMWTZTHQRHRE-GSJQUQQQSA-N
4.4 Canonical SMILES
CC1CCC(C23C1(C(CC(C2C(=C(CC3)C(C)C)C4=CNC5=CC=CC=C54)C)O)C)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]([C@]23[C@]1([C@@H](C[C@H]([C@H]2C(=C(CC3)C(C)C)C4=CNC5=CC=CC=C54)C)O)C)O
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
