3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
3.5973 1.4514 -0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0589 1.5827 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6093 -1.6568 0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1086 0.9169 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -0.5252 -0.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0068 -1.3917 0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2761 -1.0661 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8848 0.3036 -0.1068 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3328 0.6723 0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4793 -1.1270 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 0.9709 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -2.8030 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 1.3564 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 -2.5914 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 -0.4469 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3534 -0.7174 -1.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4915 -0.7723 -2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -1.1257 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7684 2.0385 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -1.8410 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8380 -0.1692 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 -2.0761 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3192 0.7660 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 2.3587 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -1.3793 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1115 1.2788 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4784 0.7944 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5528 -1.1124 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5101 -0.3810 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 -0.7956 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9667 0.6391 -0.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9112 1.7529 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3706 3.0664 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 2.0292 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 -0.6867 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9751 0.3091 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 1.5988 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 1.2839 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 -3.2376 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 -3.5120 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 1.5986 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 2.2996 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 -2.9785 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 -3.1502 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0696 -0.4792 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -1.1460 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 -1.7723 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -0.6885 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 -0.0586 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -1.3520 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 -0.0953 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 -1.7651 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 2.0457 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 2.8499 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 -2.6195 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 -1.9982 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1076 -3.0775 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 -0.1649 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 1.5510 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 1.0268 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 3.3070 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4736 2.4778 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -2.4571 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3351 -1.3306 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 1.0249 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 1.2057 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6290 -0.9061 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 -0.9878 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4431 -2.1642 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 -0.1796 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4022 -1.4097 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 0.2899 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 -0.8540 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3319 0.6827 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 -2.5348 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 3.8393 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 3.4507 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 2.9346 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 2.7902 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 1.1321 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6403 2.3793 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5337 1.7209 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 32 1 0 0 0 0
2 26 2 0 0 0 0
3 30 1 0 0 0 0
3 75 1 0 0 0 0
4 31 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 22 2 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 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 20 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
16 25 1 0 0 0 0
16 27 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
21 29 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
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25+,28-,29+,30-/m1/s1
4.3 InChlKey
YIBXWXOYFGZLRU-VRUJEOEASA-N
4.4 Canonical SMILES
CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(C(C(OC5)(C)C)O)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 黄柏 |
Phellodendron bark |
Cortex Phellodendri |
7. 相关靶点
8. 相关疾病
