3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
-3.6508 -1.4544 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 3.2006 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 0.7350 -0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1222 -0.4910 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0068 0.5939 1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0528 -2.7804 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8525 -2.5336 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1187 -1.3555 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 -0.4792 -0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5442 -0.2747 -0.9520 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6740 0.9210 -0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6730 0.8213 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6307 1.1167 -1.3322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4326 -0.2241 -1.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7508 1.9825 0.5537 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5346 2.1921 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 0.4378 1.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7124 -1.5695 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -0.9717 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 -1.3944 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 -0.4870 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 2.2229 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1026 -0.5737 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 1.2391 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2798 1.5611 -2.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 1.8691 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 0.5561 0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9276 -0.2440 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1699 0.5162 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1163 -1.5475 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -0.0900 0.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5183 -1.7147 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 -0.4307 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2588 -1.2434 -0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1121 -0.1934 1.4881 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0348 -0.5306 0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8255 0.6179 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -0.0530 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 0.6840 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 -0.1108 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 1.7950 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 3.0190 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 2.5413 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9454 1.3147 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -2.3640 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -1.9272 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 -0.5662 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 -2.0646 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -2.3266 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -1.2466 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 -1.3232 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 0.0924 2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 3.1781 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 2.4133 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 -0.8158 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7046 -1.4797 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0477 2.1257 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 1.4817 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 0.4556 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 2.5665 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 1.5955 -3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4261 0.8901 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 2.6797 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 1.8116 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 0.3129 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 -1.2330 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 3.1358 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 1.0319 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0885 1.2280 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4292 -2.3680 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8281 -1.0216 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 0.4973 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3927 -0.9808 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8925 -1.4005 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7335 -1.1092 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4511 0.4001 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6675 0.0657 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1960 1.5659 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1305 0.8723 3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6557 -3.0136 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6726 -1.5216 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 66 1 0 0 0 0
2 15 1 0 0 0 0
2 67 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 31 1 0 0 0 0
5 35 1 0 0 0 0
6 32 2 0 0 0 0
7 34 1 0 0 0 0
7 80 1 0 0 0 0
8 36 1 0 0 0 0
8 81 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 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 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
33 34 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 36 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23-,25+,26-,27+,28+,29+/m1/s1
4.3 InChlKey
JFSXBMIFXZFKHD-ZDDLGXCGSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)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
