3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
1.4155 -2.3597 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0214 0.3375 0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 -1.7038 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 2.3396 1.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -3.5657 1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 1.1398 -0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6373 -0.2125 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1997 -0.4745 -0.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3813 1.3097 -0.3484 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3429 0.0968 -0.6877 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9142 0.7681 0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9673 2.2957 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7783 -1.3954 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6884 -1.2339 -0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4840 2.0923 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 0.6282 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 -1.7249 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 0.3572 0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0136 2.6770 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 1.2147 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 -0.7896 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 -0.8473 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 -1.6504 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6755 0.0149 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 1.7453 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 -0.4434 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4727 2.7912 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9066 1.4551 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2892 1.1705 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6481 1.7254 0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4069 -3.4627 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0382 -2.4690 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -4.5594 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 2.7329 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 -0.1239 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 1.3352 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5109 0.8229 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 3.2449 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 2.4226 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 -1.5336 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 -2.3382 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -1.2271 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 2.1538 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 2.9358 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 -2.6271 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6878 -1.8997 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 0.2143 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 3.4834 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 2.8781 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 0.2453 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 1.6072 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 1.8868 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 -1.2342 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 -1.5180 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 0.0949 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1552 -1.3399 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7957 -0.8946 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1438 -2.6672 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 -1.2061 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 0.9362 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 -0.1966 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 -0.7966 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -0.5767 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 3.7626 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6656 2.5166 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9880 1.3854 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4116 1.0995 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3614 0.9946 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0114 0.6898 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 2.2509 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 2.2113 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1654 -2.6257 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -1.9902 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 -3.4450 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -5.1976 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6968 -5.1471 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9829 -4.1469 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9497 1.8699 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5212 3.4964 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 3.1606 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 31 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 34 1 0 0 0 0
5 31 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 2 0 0 0 0
25 30 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 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
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,3-dimethoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
4.2 InChl
InChI=1S/C29H46O5/c1-17(30)33-22-16-21-27(4)14-9-13-26(2,3)19(27)12-15-28(21,5)20-11-10-18-23(29(20,22)6)25(32-8)34-24(18)31-7/h10,19-25H,9,11-16H2,1-8H3/t19-,20-,21+,22+,23+,24-,25+,27-,28-,29+/m0/s1
4.3 InChlKey
IYVFFJJYBRRPNR-DLSQMUJTSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](O[C@@H](C5=CC4)OC)OC)C)C)(C)C)C
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
