3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103107 0 1 0 0 0 0 0999 V2000
-4.0984 -0.6627 1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 0.7033 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 -1.5250 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4514 1.2793 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1847 -1.0833 0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0703 -3.3464 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -3.7499 -0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 2.2098 -0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0801 1.6270 -1.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0128 1.0148 0.3286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4561 1.3208 0.8660 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9742 1.0102 0.0222 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2910 1.8732 -0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7878 2.7909 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 0.3062 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2854 -0.1578 0.7236 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6210 3.1154 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 2.6402 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 2.0002 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3294 0.7562 -0.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1156 -0.0178 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4376 1.9005 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 3.3755 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 0.6003 -2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 0.6283 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4368 2.2674 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6174 0.0765 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 3.1466 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 2.3024 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 0.7360 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3673 -0.5032 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7910 1.7870 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 -0.1844 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6399 -1.7790 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0083 -0.0371 0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9161 -1.0626 -0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8583 -2.4643 -0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5426 -2.9825 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3198 -2.4680 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2071 -3.8318 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 -4.0822 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4272 -4.3429 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4815 -5.1871 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 0.2522 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 1.7643 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2049 1.0937 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 3.6929 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 2.0809 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -0.5786 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 0.9522 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 -0.9830 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 3.4644 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 3.9566 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 2.9887 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 3.5257 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 -0.1911 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 -0.7883 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -0.3850 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 2.6042 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6156 1.4757 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 4.1695 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 3.8829 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 3.0562 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 -0.2012 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 1.0977 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 0.1024 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -0.0897 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 3.3172 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 2.0532 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 2.1773 2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8328 0.6705 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 -0.9248 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 3.3069 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 2.9492 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 4.0941 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 2.2817 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 3.2987 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 1.5684 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 -1.4131 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2494 -0.3535 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7555 -0.6408 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6501 1.7705 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 2.6927 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4670 0.0967 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3038 -1.6497 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7459 -1.9525 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0733 -0.1288 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1157 -0.7810 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 -2.1868 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3512 -2.9259 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3997 -2.8448 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3938 1.3842 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2035 -4.1254 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 -4.6007 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0386 -1.3137 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9944 -3.0285 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8224 -5.2121 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 -3.5042 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9080 -4.5533 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0234 -5.3378 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2212 -4.9720 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9817 -6.1239 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -4.6285 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 79 1 0 0 0 0
2 25 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
3 37 1 0 0 0 0
4 35 1 0 0 0 0
4 92 1 0 0 0 0
5 36 1 0 0 0 0
5 95 1 0 0 0 0
6 39 1 0 0 0 0
6 96 1 0 0 0 0
7 40 1 0 0 0 0
7103 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 22 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
20 56 1 0 0 0 0
21 27 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 34 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 35 1 0 0 0 0
33 84 1 0 0 0 0
34 38 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 36 1 0 0 0 0
35 87 1 0 0 0 0
36 39 1 0 0 0 0
36 88 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
37 89 1 0 0 0 0
38 41 2 0 0 0 0
38 90 1 0 0 0 0
39 91 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
42 97 1 0 0 0 0
42 98 1 0 0 0 0
42 99 1 0 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
43102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10,22-32,37-41H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1
4.3 InChlKey
WMGBQZAELMGYNO-YMWSGFAJSA-N
4.4 Canonical SMILES
CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C
4.5 lsomeric SMILES
CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)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
7. 相关靶点
8. 相关疾病
