3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106110 0 1 0 0 0 0 0999 V2000
-2.6334 0.7903 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 -1.3382 -4.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 -5.8579 1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 0.7786 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 3.5478 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 4.3094 -0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6837 3.3690 1.9055 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 0.8121 3.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2355 -0.4364 3.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 0.5281 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1532 0.4939 -1.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3151 0.1205 -1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2941 -1.2823 -1.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3693 1.1351 -1.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2134 1.9980 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 -0.9542 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 -1.5153 -2.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 2.3000 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 -2.5035 -0.9419 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4790 0.2469 -0.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4354 -0.3286 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 1.3610 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 1.5931 -1.8945 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4475 -2.2502 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 -3.7903 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 -1.0126 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 -1.2201 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 -3.4771 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 -5.0240 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9567 -4.6921 0.7254 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6227 2.2499 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 0.4093 -2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 -3.8078 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -3.1960 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4010 1.5909 0.0866 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2154 1.3117 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0903 2.6845 -0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0541 3.4984 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2322 1.5577 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 1.5174 1.6857 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9682 2.5867 0.9530 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8092 0.6609 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0534 0.5245 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2693 1.0397 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 -0.8029 1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 0.4742 3.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 0.8742 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 0.4001 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 2.1704 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 2.6751 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 -1.0603 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 -1.5968 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 -1.0773 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 -2.5830 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 3.2717 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 2.3674 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 -2.7429 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 0.9489 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 -1.3762 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -0.2846 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 0.0284 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 2.4315 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 1.1050 -3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 1.2305 -3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2065 2.3641 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -3.9978 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -3.6594 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5509 -0.8821 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -1.0945 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -5.6915 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -5.6075 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -4.4719 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 3.1560 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4367 2.5895 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4992 0.2342 -3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0937 0.6303 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1370 -0.5128 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -2.9747 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5488 -4.0184 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -4.6816 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -2.8779 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 -2.4154 2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -4.0883 3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 2.0731 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6649 0.4033 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -6.5744 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 2.2487 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 4.1906 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8272 2.5083 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 1.9718 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7082 2.1180 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 3.9412 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6713 1.0207 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7002 -0.0072 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3631 3.7228 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 3.7783 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6967 0.4099 3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8888 0.9353 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 2.0742 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8731 -1.4717 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4473 -1.0579 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 -1.0647 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 -1.0632 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 0.7684 4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 -0.6056 3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 1.0069 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 35 1 0 0 0 0
2 27 2 0 0 0 0
3 30 1 0 0 0 0
3 86 1 0 0 0 0
4 35 1 0 0 0 0
4 40 1 0 0 0 0
5 37 1 0 0 0 0
5 92 1 0 0 0 0
6 38 1 0 0 0 0
6 95 1 0 0 0 0
7 41 1 0 0 0 0
7 96 1 0 0 0 0
8 42 1 0 0 0 0
8 46 1 0 0 0 0
9 43 1 0 0 0 0
9103 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 57 1 0 0 0 0
20 26 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 65 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
31 36 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 37 1 0 0 0 0
35 84 1 0 0 0 0
36 39 2 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
37 87 1 0 0 0 0
38 41 1 0 0 0 0
38 88 1 0 0 0 0
39 42 1 0 0 0 0
39 89 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
45102 1 0 0 0 0
46104 1 0 0 0 0
46105 1 0 0 0 0
46106 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36+,37-/m1/s1
4.3 InChlKey
HPSVQEWDZSDXRG-ZMMZJDKESA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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
