3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
6.3465 -0.8641 -2.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4925 1.4686 -0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1305 -0.0878 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -0.5746 0.0218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2545 0.6467 0.7448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4758 -0.5789 0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0155 -0.4567 0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8962 -0.3824 0.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7280 0.7439 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5606 0.7470 -0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2255 -1.8882 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 1.7870 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 -1.8066 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 1.1474 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 0.8745 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 -1.7612 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8452 2.0679 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -0.5250 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.5965 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 -1.1759 -0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3728 1.9216 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7261 -0.5111 -0.8493 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1812 -0.2480 2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2721 -1.6293 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 1.8763 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8433 1.4217 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 -0.8317 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6267 -2.6742 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4420 -1.1510 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8013 -0.7709 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3930 0.4350 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8276 1.6360 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7396 0.5475 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 -0.7638 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 -0.6619 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 0.5252 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -2.6991 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 -2.2189 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 2.1603 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 2.6500 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9091 -1.8434 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -2.7293 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 1.5143 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 1.4408 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 -2.0842 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 -2.5740 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 2.7916 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 2.5151 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8769 0.2889 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -1.4511 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 -0.3756 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 0.5943 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 1.4829 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 -0.2734 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 -0.8936 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 2.8478 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8216 -0.4545 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 0.6711 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 -0.2183 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 -1.0748 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 -1.4720 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6839 -2.5848 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8965 1.6388 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 2.9038 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5147 1.8647 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9085 1.5795 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 2.3892 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8071 0.7459 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5520 -1.3678 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4327 0.2326 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -2.9793 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 -3.2616 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -2.9843 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7760 -1.7099 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 -2.2214 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 -0.6375 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 -1.5770 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3738 1.8322 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7700 1.5210 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9058 2.5194 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3837 1.5606 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 74 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 21 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 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 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 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 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6S)-6-[(3R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,22?,24?,25+,28+,29-,30+/m0/s1
4.3 InChlKey
UILQHUKSFUOOLH-YOOZGKBQSA-N
4.4 Canonical SMILES
C[C@@H](CC/C=C(\C)/C(=O)O)[C@@H]1CC[C@]2([C@]1(CCC3C2=CCC4[C@@]3(CC[C@H](C4(C)C)O)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
