3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
-3.6475 2.7654 -1.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7971 -1.1124 -1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 0.5504 1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3645 -1.9187 2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 -1.6549 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 -2.6424 -3.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5563 -1.4203 2.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1593 0.9802 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 -0.8144 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5649 -3.5550 -0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 2.5491 0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 1.4624 -1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8774 1.3560 -0.9792 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3380 1.2975 0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4159 2.1281 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1516 2.0235 0.5699 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8950 1.4173 -0.6600 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4160 -0.2509 0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7630 2.0095 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 1.7692 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 0.4068 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2298 -0.0312 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 -0.7566 -1.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2922 0.0674 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 1.1777 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7553 1.9010 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 1.2615 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 3.4799 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 1.0187 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 0.4777 0.8366 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4588 -0.7940 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -1.6121 2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7762 -0.6323 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 -2.0741 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8492 -0.5162 0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3636 -1.3489 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 -0.0678 0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3293 -2.3447 -2.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0635 -1.2231 -0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5099 -2.7878 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9714 -2.4715 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3824 -3.9552 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0823 2.2445 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1326 -1.5944 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 3.2350 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 1.8822 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 3.1830 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 2.1161 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -0.5964 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 1.7161 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 3.0934 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 2.3894 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 0.7269 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 0.0790 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8127 0.8256 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -0.6614 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 -0.5678 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 -1.6201 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -0.7797 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 -0.0856 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 0.1750 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 1.6297 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3059 1.4178 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6831 2.9620 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3598 1.8889 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 0.7814 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 2.2501 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 4.1056 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 3.9297 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 3.5492 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 1.9721 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 0.3439 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 -0.5721 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 2.7817 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 -2.5452 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4894 -1.0604 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3703 -0.1294 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -0.7897 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7931 0.2894 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8423 -2.7026 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3939 -3.1176 -3.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8028 -1.4348 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6772 -1.4264 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -3.0520 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5555 -2.3179 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8903 -3.7331 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 -4.8746 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -4.1342 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 -3.7271 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9950 -1.0066 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5371 -1.8301 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5331 -2.5017 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8726 3.1743 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0804 3.0392 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9145 4.2451 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 34 1 0 0 0 0
3 30 1 0 0 0 0
3 35 1 0 0 0 0
4 32 1 0 0 0 0
4 36 1 0 0 0 0
5 35 1 0 0 0 0
5 40 1 0 0 0 0
6 34 2 0 0 0 0
7 36 2 0 0 0 0
8 37 1 0 0 0 0
8 43 1 0 0 0 0
9 39 1 0 0 0 0
9 44 1 0 0 0 0
10 41 1 0 0 0 0
10 89 1 0 0 0 0
11 43 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 28 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 31 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 36 1 0 0 0 0
33 77 1 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
35 78 1 0 0 0 0
37 39 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 41 1 0 0 0 0
39 83 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
43 45 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
45 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,8R,9R,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C34H50O11/c1-17-28(38)29(40-6)30(44-19(3)36)31(42-17)45-22-9-11-32(4)21(14-22)7-8-24-23(32)10-12-33(5)27(20-13-26(37)41-16-20)25(43-18(2)35)15-34(24,33)39/h13,17,21-25,27-31,38-39H,7-12,14-16H2,1-6H3/t17-,21-,22+,23-,24-,25+,27+,28-,29+,30-,31+,32+,33-,34+/m1/s1
4.3 InChlKey
QORPSFATKFHVRW-YKFROEQQSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC)O
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
