3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98102 0 1 0 0 0 0 0999 V2000
5.7567 0.0317 -0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9929 0.4126 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2382 -2.1577 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9600 -1.2330 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0862 1.5722 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 0.2964 -0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1404 -0.7270 0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7446 -0.9506 -0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0208 0.4039 -0.2204 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2941 0.2213 0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2525 1.6460 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 0.2327 -0.8599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0750 -1.9233 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 1.5467 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 -1.2915 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -1.9708 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5236 0.8594 -0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2179 -0.0924 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -1.0121 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 1.4951 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 -1.9691 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 0.0826 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -1.1334 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 1.3637 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8065 0.2586 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 0.1382 -0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4656 2.3820 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0989 0.8688 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3319 0.2652 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5487 -0.5517 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2528 -0.4920 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7230 -1.3551 -0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5861 0.3694 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8266 -0.4378 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9528 1.3411 0.9440 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2081 0.6169 0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8333 0.4590 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6124 -1.7043 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7584 -0.1788 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2828 2.3171 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 -0.3308 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 -1.3575 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 0.7020 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1258 0.6910 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 2.0056 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7583 2.4128 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8227 -2.5312 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0356 -2.5757 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8863 1.4210 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 2.5089 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -1.7863 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 -1.4717 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -2.9750 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -1.7813 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5755 0.6408 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 -0.9876 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -0.2928 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 0.7194 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 1.7179 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 2.3718 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 -2.8181 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 1.0020 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -0.7293 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 -0.1373 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 -1.9901 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 -1.3564 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 1.3163 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 2.2643 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8733 -0.8170 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7697 0.3914 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 0.2941 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4044 2.6708 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3475 2.8670 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 2.8291 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 1.9461 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1054 0.7521 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 -1.2574 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3957 -2.0344 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1172 -0.8816 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8897 0.9425 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4940 0.0578 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4924 1.9191 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7476 0.1426 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6172 -0.0452 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2874 1.3379 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0810 0.8071 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7978 -1.4129 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3549 -2.2473 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2058 -2.3987 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5451 0.5771 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4428 -0.4416 3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1711 -1.0896 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5433 -2.7878 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3693 2.8010 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9785 3.0947 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7207 1.7922 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6737 -1.8827 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6173 1.9973 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
2 35 1 0 0 0 0
3 32 1 0 0 0 0
3 93 1 0 0 0 0
4 34 1 0 0 0 0
4 97 1 0 0 0 0
5 36 1 0 0 0 0
5 98 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 42 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 43 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 44 1 0 0 0 0
11 14 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 21 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 59 1 0 0 0 0
20 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 26 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 26 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 28 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
30 32 1 0 0 0 0
30 77 1 0 0 0 0
31 37 1 0 0 0 0
31 38 1 0 0 0 0
31 79 1 0 0 0 0
32 34 1 0 0 0 0
32 78 1 0 0 0 0
33 39 1 0 0 0 0
33 80 1 0 0 0 0
34 36 1 0 0 0 0
34 81 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H58O5/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(40-33-32(38)31(37)30(36)22(5)39-33)15-17-34(24,6)29(26)16-18-35(27,28)7/h8,11,20-22,25-33,36-38H,9-10,12-19H2,1-7H3/b23-8-/t21-,22+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-/m1/s1
4.3 InChlKey
MIQGSTCQARUMQO-BTDBMZGASA-N
4.4 Canonical SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C)C)\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
